GENERAL INFO

Title: 000208242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 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: -1376.48374527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9295 -0.4804 0.0309 1.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3180 -97.4668 -106.0002 -9.3067 -2.7629 -1.0914

JOB |

Energies

Energy Value Units
SCF Done: -1376.48371931 Eh
Zero-point correction 0.207380 Eh
Thermal correction to Energy 0.222128 Eh
Thermal correction to Enthalpy 0.223072 Eh
Thermal correction to Gibbs Free Energy 0.162538 Eh
Sum of electronic and zero-point Energies -1376.276340 Eh
Sum of electronic and thermal Energies -1376.261591 Eh
Sum of electronic and thermal Enthalpies -1376.260647 Eh
Sum of electronic and thermal Free Energies -1376.321182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9513 0.3658 0.1174 1.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0535 -96.4225 -105.7205 -8.3578 2.3532 1.1204

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