GENERAL INFO

Title: 000256713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O
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: -757.738921401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7488 3.6830 -0.1098 5.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6255 -85.8849 -101.2032 14.6158 -0.6026 0.2390

JOB |

Energies

Energy Value Units
SCF Done: -757.738901056 Eh
Zero-point correction 0.222058 Eh
Thermal correction to Energy 0.236121 Eh
Thermal correction to Enthalpy 0.237066 Eh
Thermal correction to Gibbs Free Energy 0.179009 Eh
Sum of electronic and zero-point Energies -757.516843 Eh
Sum of electronic and thermal Energies -757.502780 Eh
Sum of electronic and thermal Enthalpies -757.501835 Eh
Sum of electronic and thermal Free Energies -757.559892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6767 -3.7547 0.1180 5.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1539 -86.5037 -101.1955 -14.2991 0.3894 0.1407

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