GENERAL INFO

Title: 000040321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 N 3 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: -738.070781184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5400 -2.4415 -0.0474 2.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8905 -109.2404 -99.6406 -16.6993 -0.4380 -0.3259

JOB |

Energies

Energy Value Units
SCF Done: -738.070784284 Eh
Zero-point correction 0.168758 Eh
Thermal correction to Energy 0.181237 Eh
Thermal correction to Enthalpy 0.182181 Eh
Thermal correction to Gibbs Free Energy 0.128683 Eh
Sum of electronic and zero-point Energies -737.902026 Eh
Sum of electronic and thermal Energies -737.889547 Eh
Sum of electronic and thermal Enthalpies -737.888603 Eh
Sum of electronic and thermal Free Energies -737.942101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5269 -2.4449 0.0080 2.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0468 -109.2324 -99.6319 -16.9857 -0.0144 -0.0149

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