GENERAL INFO

Title: 000063229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 2 O 1 S 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: -1389.17604542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2597 -6.1547 -0.3529 6.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7827 -96.1648 -97.3775 -1.9393 -1.4386 -0.7014

JOB |

Energies

Energy Value Units
SCF Done: -1389.17611980 Eh
Zero-point correction 0.144014 Eh
Thermal correction to Energy 0.156729 Eh
Thermal correction to Enthalpy 0.157673 Eh
Thermal correction to Gibbs Free Energy 0.103818 Eh
Sum of electronic and zero-point Energies -1389.032106 Eh
Sum of electronic and thermal Energies -1389.019391 Eh
Sum of electronic and thermal Enthalpies -1389.018447 Eh
Sum of electronic and thermal Free Energies -1389.072302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8011 -6.0286 -0.0025 6.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9244 -97.1222 -97.4390 2.6421 -0.0023 0.0133

Report data Creative Commons License
This HTML file Creative Commons License