GENERAL INFO

Title: 000146788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 2
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: -832.889166894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9064 -5.5117 0.3422 8.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6042 -92.2042 -109.1272 -11.4627 1.9301 -0.4043

JOB |

Energies

Energy Value Units
SCF Done: -832.889163497 Eh
Zero-point correction 0.229371 Eh
Thermal correction to Energy 0.245633 Eh
Thermal correction to Enthalpy 0.246577 Eh
Thermal correction to Gibbs Free Energy 0.183449 Eh
Sum of electronic and zero-point Energies -832.659792 Eh
Sum of electronic and thermal Energies -832.643530 Eh
Sum of electronic and thermal Enthalpies -832.642586 Eh
Sum of electronic and thermal Free Energies -832.705715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9449 5.4724 -0.1198 8.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4165 -92.2018 -109.1544 10.9451 -1.6770 0.1217

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