GENERAL INFO

Title: 000223688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4
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: -450.628575327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5799 -0.1985 -0.0018 1.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2920 -51.8002 -58.7747 5.4350 0.0025 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -450.628585912 Eh
Zero-point correction 0.119385 Eh
Thermal correction to Energy 0.127094 Eh
Thermal correction to Enthalpy 0.128039 Eh
Thermal correction to Gibbs Free Energy 0.086665 Eh
Sum of electronic and zero-point Energies -450.509201 Eh
Sum of electronic and thermal Energies -450.501491 Eh
Sum of electronic and thermal Enthalpies -450.500547 Eh
Sum of electronic and thermal Free Energies -450.541921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5619 0.3086 -0.0018 1.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6739 -52.5949 -58.7749 6.1511 -0.0020 0.0022

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