GENERAL INFO

Title: 000132018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74916
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: -832.891416938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3751 -4.9153 -0.0072 11.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6193 -91.7325 -108.9715 16.2806 -0.0675 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -832.891413298 Eh
Zero-point correction 0.228055 Eh
Thermal correction to Energy 0.243198 Eh
Thermal correction to Enthalpy 0.244142 Eh
Thermal correction to Gibbs Free Energy 0.186814 Eh
Sum of electronic and zero-point Energies -832.663359 Eh
Sum of electronic and thermal Energies -832.648216 Eh
Sum of electronic and thermal Enthalpies -832.647272 Eh
Sum of electronic and thermal Free Energies -832.704600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3296 5.0103 0.0072 11.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7034 -92.6523 -108.9715 -17.2705 0.0666 -0.0220

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