GENERAL INFO

Title: 000272229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171418
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: -757.731625962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1553 -8.8639 0.0199 8.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3561 -92.0559 -104.0641 -32.2974 0.1305 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -757.731626423 Eh
Zero-point correction 0.226036 Eh
Thermal correction to Energy 0.240365 Eh
Thermal correction to Enthalpy 0.241310 Eh
Thermal correction to Gibbs Free Energy 0.184527 Eh
Sum of electronic and zero-point Energies -757.505590 Eh
Sum of electronic and thermal Energies -757.491261 Eh
Sum of electronic and thermal Enthalpies -757.490317 Eh
Sum of electronic and thermal Free Energies -757.547100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3276 -8.8397 -0.0100 8.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2593 -93.9679 -104.0638 31.7130 0.1037 0.0246

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