GENERAL INFO

Title: 000116404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1146.91649002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0492 -1.5510 -0.6431 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6502 -66.2241 -68.1799 4.0484 -3.0989 0.5655

JOB |

Energies

Energy Value Units
SCF Done: -1146.91649598 Eh
Zero-point correction 0.149316 Eh
Thermal correction to Energy 0.160821 Eh
Thermal correction to Enthalpy 0.161765 Eh
Thermal correction to Gibbs Free Energy 0.108338 Eh
Sum of electronic and zero-point Energies -1146.767180 Eh
Sum of electronic and thermal Energies -1146.755675 Eh
Sum of electronic and thermal Enthalpies -1146.754731 Eh
Sum of electronic and thermal Free Energies -1146.808158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0354 1.6654 0.3195 2.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3711 -65.9150 -68.3820 -4.6002 4.5119 0.4602

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