GENERAL INFO

Title: 000259121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N6O
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: -867.095426650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4606 -4.1173 1.5974 7.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0484 -120.1423 -107.1899 20.7220 -14.0199 5.6859

JOB |

Energies

Energy Value Units
SCF Done: -867.095376375 Eh
Zero-point correction 0.236469 Eh
Thermal correction to Energy 0.252363 Eh
Thermal correction to Enthalpy 0.253307 Eh
Thermal correction to Gibbs Free Energy 0.191343 Eh
Sum of electronic and zero-point Energies -866.858907 Eh
Sum of electronic and thermal Energies -866.843013 Eh
Sum of electronic and thermal Enthalpies -866.842069 Eh
Sum of electronic and thermal Free Energies -866.904034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6550 4.0616 0.6774 7.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4158 -119.3339 -104.9537 23.2716 10.0854 -1.7737

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