GENERAL INFO

Title: 000144993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 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: -1257.66850855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5812 -3.3032 0.4390 4.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9382 -69.1282 -78.7880 -2.0305 1.2614 -0.4172

JOB |

Energies

Energy Value Units
SCF Done: -1257.66852334 Eh
Zero-point correction 0.113119 Eh
Thermal correction to Energy 0.124165 Eh
Thermal correction to Enthalpy 0.125109 Eh
Thermal correction to Gibbs Free Energy 0.074527 Eh
Sum of electronic and zero-point Energies -1257.555404 Eh
Sum of electronic and thermal Energies -1257.544358 Eh
Sum of electronic and thermal Enthalpies -1257.543414 Eh
Sum of electronic and thermal Free Energies -1257.593996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7523 4.0435 -0.0598 4.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5900 -70.6973 -78.7333 7.6665 -0.2273 0.1049

Report data Creative Commons License
This HTML file Creative Commons License