GENERAL INFO

Title: 000137713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1068.44517337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4967 3.0626 0.9338 4.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0198 -56.5028 -53.8327 3.6523 -4.8350 0.5330

JOB |

Energies

Energy Value Units
SCF Done: -1068.44518040 Eh
Zero-point correction 0.094933 Eh
Thermal correction to Energy 0.103370 Eh
Thermal correction to Enthalpy 0.104314 Eh
Thermal correction to Gibbs Free Energy 0.058049 Eh
Sum of electronic and zero-point Energies -1068.350247 Eh
Sum of electronic and thermal Energies -1068.341810 Eh
Sum of electronic and thermal Enthalpies -1068.340866 Eh
Sum of electronic and thermal Free Energies -1068.387131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5218 3.0973 0.7299 4.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7015 -54.3361 -53.0009 -2.7767 -3.0227 -1.0213

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