GENERAL INFO

Title: 000146650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 6 O 1
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: -864.689098292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8829 -0.9138 -0.0002 3.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1271 -88.7330 -112.4428 8.2961 -0.0020 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -864.689098573 Eh
Zero-point correction 0.191553 Eh
Thermal correction to Energy 0.205373 Eh
Thermal correction to Enthalpy 0.206317 Eh
Thermal correction to Gibbs Free Energy 0.150155 Eh
Sum of electronic and zero-point Energies -864.497546 Eh
Sum of electronic and thermal Energies -864.483725 Eh
Sum of electronic and thermal Enthalpies -864.482781 Eh
Sum of electronic and thermal Free Energies -864.538944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8836 -0.9114 0.0002 3.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3340 -88.6611 -112.4428 -8.2247 -0.0014 0.0009

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