GENERAL INFO

Title: 000081762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -450.543116022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 -0.0294 -4.9349 4.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5108 -74.5639 -57.1295 -0.0170 0.0186 0.1625

JOB |

Energies

Energy Value Units
SCF Done: -450.543094161 Eh
Zero-point correction 0.113082 Eh
Thermal correction to Energy 0.123544 Eh
Thermal correction to Enthalpy 0.124488 Eh
Thermal correction to Gibbs Free Energy 0.076110 Eh
Sum of electronic and zero-point Energies -450.430013 Eh
Sum of electronic and thermal Energies -450.419550 Eh
Sum of electronic and thermal Enthalpies -450.418606 Eh
Sum of electronic and thermal Free Energies -450.466984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -0.0048 4.9351 4.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5692 -74.5076 -57.3910 -0.0094 -0.0129 -0.0029

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