GENERAL INFO

Title: 000063334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 N 3 O 2
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: -1235.74261541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7698 -1.9273 1.6198 2.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3435 -114.3936 -112.7807 -3.8894 3.6379 1.9955

JOB |

Energies

Energy Value Units
SCF Done: -1235.74261165 Eh
Zero-point correction 0.179554 Eh
Thermal correction to Energy 0.194303 Eh
Thermal correction to Enthalpy 0.195247 Eh
Thermal correction to Gibbs Free Energy 0.136528 Eh
Sum of electronic and zero-point Energies -1235.563057 Eh
Sum of electronic and thermal Energies -1235.548309 Eh
Sum of electronic and thermal Enthalpies -1235.547364 Eh
Sum of electronic and thermal Free Energies -1235.606084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5862 2.5666 0.0080 2.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8287 -113.3132 -111.4888 7.0008 0.0301 0.0244

Report data Creative Commons License
This HTML file Creative Commons License