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June 8, 2024
Molécula de prueba
Molécula de prueba
ID
102454
Molecular Scaffold
CC=C4 C2H5N2
Molecular Formula
C2H5N2
Elemental Composition %
C: 60%
H: 30%
O: 10%
Weight
124
Programa de Cálculo
Gaussian16
SMILES
CCNO=N
Nivel de Teoría
B3LYP/6-311+G
InChI
1S/C2H6O/c1-2-3/h3H,2H2,1H3
Calculation Keys
# sp scf=(maxcycle=990), scrf=smd
InChIKey
HOVQNZJYSORNB-UHFFFAOYSA-N
Single Point Energy
-627.56554
Propiedades Atómicas + Átomos Numerados
| a_name | position_x | position_y | position_z | N | |mu_total| | |Q| | K_s |
|---|---|---|---|---|---|---|---|
| O1 | -0.14966630907 | 2.3682047793 | 0.017952398183 | 8.3054868686 | 1.0628151020749463 | 1.4287911644904567 | -7.5544332573E+01 |
| N2 | 2.2890252547 | 3.237289824 | -0.00037794522491 | 6.8280822104 | 0.26534939163867755 | 2.0066720982795663 | -5.4570668553E+01 |
| N3 | 3.7297524521 | 1.3679727416 | -0.024566439619 | 7.0191980404 | 0.732020757571753 | 2.0252602772004855 | -5.4708083859E+01 |
| N4 | 2.256710938 | -0.83488100183 | -0.02229876827 | 7.019195948 | 0.6969628498577758 | 1.8821060061669452 | -5.4708140152E+01 |
| N5 | -0.021164932595 | -0.21769644955 | 0.0030235617993 | 6.8280832174 | 0.5889253216041184 | 1.5728704380444158 | -5.4570727331E+01 |