GENERAL INFO

Title: 000153106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98392
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: -738.104612523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3316 2.1498 0.0004 6.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9215 -87.4349 -99.6284 13.7564 -0.0012 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -738.104612451 Eh
Zero-point correction 0.172095 Eh
Thermal correction to Energy 0.183308 Eh
Thermal correction to Enthalpy 0.184253 Eh
Thermal correction to Gibbs Free Energy 0.134818 Eh
Sum of electronic and zero-point Energies -737.932517 Eh
Sum of electronic and thermal Energies -737.921304 Eh
Sum of electronic and thermal Enthalpies -737.920360 Eh
Sum of electronic and thermal Free Energies -737.969795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3272 -2.1626 0.0004 6.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0719 -87.5269 -99.6284 13.7028 0.0007 -0.0002

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