GENERAL INFO

Title: 000096308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1414.53698763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7420 0.0001 -0.8305 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7571 -94.1918 -117.2946 -0.0004 1.4783 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1414.53697581 Eh
Zero-point correction 0.213161 Eh
Thermal correction to Energy 0.228574 Eh
Thermal correction to Enthalpy 0.229518 Eh
Thermal correction to Gibbs Free Energy 0.166382 Eh
Sum of electronic and zero-point Energies -1414.323815 Eh
Sum of electronic and thermal Energies -1414.308402 Eh
Sum of electronic and thermal Enthalpies -1414.307458 Eh
Sum of electronic and thermal Free Energies -1414.370593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7204 0.0000 -0.9459 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6682 -94.1918 -117.3108 -0.0004 0.2801 0.0003

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