GENERAL INFO

Title: 000164977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 2 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: -1332.72193327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6638 -3.3964 -0.5422 5.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3464 -71.7099 -93.9434 12.2876 1.4296 2.9447

JOB |

Energies

Energy Value Units
SCF Done: -1332.72193927 Eh
Zero-point correction 0.118549 Eh
Thermal correction to Energy 0.129711 Eh
Thermal correction to Enthalpy 0.130655 Eh
Thermal correction to Gibbs Free Energy 0.080915 Eh
Sum of electronic and zero-point Energies -1332.603391 Eh
Sum of electronic and thermal Energies -1332.592228 Eh
Sum of electronic and thermal Enthalpies -1332.591284 Eh
Sum of electronic and thermal Free Energies -1332.641024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7803 3.2745 0.4916 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0998 -70.3820 -94.3111 -11.6119 -1.0512 1.0745

Report data Creative Commons License
This HTML file Creative Commons License