GENERAL INFO

Title: 000085515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 4
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: -373.317436210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0429 4.4522 -0.0001 6.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3331 -34.1157 -48.7813 7.7482 0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -373.317435653 Eh
Zero-point correction 0.084590 Eh
Thermal correction to Energy 0.091731 Eh
Thermal correction to Enthalpy 0.092675 Eh
Thermal correction to Gibbs Free Energy 0.053319 Eh
Sum of electronic and zero-point Energies -373.232846 Eh
Sum of electronic and thermal Energies -373.225705 Eh
Sum of electronic and thermal Enthalpies -373.224761 Eh
Sum of electronic and thermal Free Energies -373.264116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8978 4.5799 0.0001 6.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5196 -34.5095 -48.7812 -6.2311 0.0007 -0.0001

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