GENERAL INFO

Title: 000001048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -225.896877383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9566 1.4903 0.0000 2.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7828 -20.6104 -32.4003 -0.0038 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -225.896880484 Eh
Zero-point correction 0.069727 Eh
Thermal correction to Energy 0.073491 Eh
Thermal correction to Enthalpy 0.074435 Eh
Thermal correction to Gibbs Free Energy 0.043406 Eh
Sum of electronic and zero-point Energies -225.827153 Eh
Sum of electronic and thermal Energies -225.823389 Eh
Sum of electronic and thermal Enthalpies -225.822445 Eh
Sum of electronic and thermal Free Energies -225.853474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6780 1.7984 0.0000 2.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8193 -30.7080 -32.4003 1.0755 0.0000 0.0000

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