GENERAL INFO

Title: 000227573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O
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: -681.597707703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1055 6.7086 0.1385 12.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0594 -84.7581 -87.4760 12.3403 0.0563 0.3424

JOB |

Energies

Energy Value Units
SCF Done: -681.597719840 Eh
Zero-point correction 0.215121 Eh
Thermal correction to Energy 0.227487 Eh
Thermal correction to Enthalpy 0.228431 Eh
Thermal correction to Gibbs Free Energy 0.175228 Eh
Sum of electronic and zero-point Energies -681.382599 Eh
Sum of electronic and thermal Energies -681.370233 Eh
Sum of electronic and thermal Enthalpies -681.369289 Eh
Sum of electronic and thermal Free Energies -681.422492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0865 6.7407 0.0873 12.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1775 -85.1443 -87.4888 13.6565 0.0523 0.1370

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