GENERAL INFO

Title: 000269623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3
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: -624.859094671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3537 1.8995 0.0294 8.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0896 -81.2391 -90.1912 -1.8288 0.8987 -0.8884

JOB |

Energies

Energy Value Units
SCF Done: -624.859097688 Eh
Zero-point correction 0.157962 Eh
Thermal correction to Energy 0.169994 Eh
Thermal correction to Enthalpy 0.170938 Eh
Thermal correction to Gibbs Free Energy 0.118858 Eh
Sum of electronic and zero-point Energies -624.701136 Eh
Sum of electronic and thermal Energies -624.689104 Eh
Sum of electronic and thermal Enthalpies -624.688159 Eh
Sum of electronic and thermal Free Energies -624.740239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3312 1.9966 -0.0069 8.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1336 -81.1869 -90.2509 -1.3214 -0.0392 -0.0342

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