GENERAL INFO

Title: 000277434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N6
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: -598.053411807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7091 -1.4156 0.0002 3.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9264 -73.9628 -75.3747 16.3350 0.0013 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -598.053403532 Eh
Zero-point correction 0.134227 Eh
Thermal correction to Energy 0.144327 Eh
Thermal correction to Enthalpy 0.145271 Eh
Thermal correction to Gibbs Free Energy 0.098496 Eh
Sum of electronic and zero-point Energies -597.919177 Eh
Sum of electronic and thermal Energies -597.909077 Eh
Sum of electronic and thermal Enthalpies -597.908133 Eh
Sum of electronic and thermal Free Energies -597.954908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3755 1.9237 -0.0002 3.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6327 -80.6100 -75.3745 -16.1856 -0.0011 -0.0012

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