GENERAL INFO

Title: 000001056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -265.129919243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8860 2.1755 -0.0007 3.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2889 -27.6843 -38.5137 0.5941 0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -265.129950046 Eh
Zero-point correction 0.097056 Eh
Thermal correction to Energy 0.101589 Eh
Thermal correction to Enthalpy 0.102533 Eh
Thermal correction to Gibbs Free Energy 0.069328 Eh
Sum of electronic and zero-point Energies -265.032895 Eh
Sum of electronic and thermal Energies -265.028361 Eh
Sum of electronic and thermal Enthalpies -265.027417 Eh
Sum of electronic and thermal Free Energies -265.060623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6993 3.5458 0.0007 3.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0350 -35.3252 -38.5144 3.9572 0.0009 -0.0002

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