GENERAL INFO

Title: 000254370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N3O
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: -661.953477438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0515 0.6687 2.2181 7.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2630 -81.1518 -90.9316 6.4210 2.5591 10.4234

JOB |

Energies

Energy Value Units
SCF Done: -661.953435509 Eh
Zero-point correction 0.155706 Eh
Thermal correction to Energy 0.168178 Eh
Thermal correction to Enthalpy 0.169123 Eh
Thermal correction to Gibbs Free Energy 0.115903 Eh
Sum of electronic and zero-point Energies -661.797730 Eh
Sum of electronic and thermal Energies -661.785257 Eh
Sum of electronic and thermal Enthalpies -661.784313 Eh
Sum of electronic and thermal Free Energies -661.837533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0315 -1.1636 -2.0719 7.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3409 -77.7720 -94.4817 -6.9288 -1.5343 7.8882

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