GENERAL INFO

Title: 000077282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -487.390941412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 0.4261 0.0222 0.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4679 -72.8680 -69.6302 -0.0791 -2.3794 -0.0715

JOB |

Energies

Energy Value Units
SCF Done: -487.390940448 Eh
Zero-point correction 0.095806 Eh
Thermal correction to Energy 0.106827 Eh
Thermal correction to Enthalpy 0.107771 Eh
Thermal correction to Gibbs Free Energy 0.057706 Eh
Sum of electronic and zero-point Energies -487.295134 Eh
Sum of electronic and thermal Energies -487.284113 Eh
Sum of electronic and thermal Enthalpies -487.283169 Eh
Sum of electronic and thermal Free Energies -487.333234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 -0.4265 -0.0136 0.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3692 -72.8835 -69.7288 -0.0181 2.7246 0.0116

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