GENERAL INFO

Title: 000165038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1222.06622628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3817 -2.2675 -1.8526 2.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2698 -78.0199 -75.1169 11.5166 -3.0774 -1.3585

JOB |

Energies

Energy Value Units
SCF Done: -1222.06625132 Eh
Zero-point correction 0.152959 Eh
Thermal correction to Energy 0.165508 Eh
Thermal correction to Enthalpy 0.166452 Eh
Thermal correction to Gibbs Free Energy 0.111271 Eh
Sum of electronic and zero-point Energies -1221.913292 Eh
Sum of electronic and thermal Energies -1221.900743 Eh
Sum of electronic and thermal Enthalpies -1221.899799 Eh
Sum of electronic and thermal Free Energies -1221.954981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1492 2.2409 1.9166 2.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6345 -74.6103 -74.5513 -13.1775 2.6367 -1.8433

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