GENERAL INFO

Title: 000265654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5ClS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -975.089487905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4507 0.0000 0.5373 0.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0591 -40.4833 -43.8293 0.0001 -0.3475 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -975.089500188 Eh
Zero-point correction 0.073684 Eh
Thermal correction to Energy 0.079118 Eh
Thermal correction to Enthalpy 0.080062 Eh
Thermal correction to Gibbs Free Energy 0.043942 Eh
Sum of electronic and zero-point Energies -975.015816 Eh
Sum of electronic and thermal Energies -975.010382 Eh
Sum of electronic and thermal Enthalpies -975.009438 Eh
Sum of electronic and thermal Free Energies -975.045558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5182 0.4724 0.0000 0.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7459 -53.9956 -40.4833 0.1474 0.0000 0.0000

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