GENERAL INFO

Title: 000256711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192598
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: -757.732673604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9042 -2.4588 -0.3286 2.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8381 -90.5208 -101.6662 -24.7328 -6.6414 -0.3072

JOB |

Energies

Energy Value Units
SCF Done: -757.732660150 Eh
Zero-point correction 0.222042 Eh
Thermal correction to Energy 0.237956 Eh
Thermal correction to Enthalpy 0.238900 Eh
Thermal correction to Gibbs Free Energy 0.174591 Eh
Sum of electronic and zero-point Energies -757.510619 Eh
Sum of electronic and thermal Energies -757.494704 Eh
Sum of electronic and thermal Enthalpies -757.493760 Eh
Sum of electronic and thermal Free Energies -757.558069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8485 -2.4902 0.2234 2.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7729 -91.9177 -101.2036 24.9555 -5.8331 -0.1012

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