GENERAL INFO

Title: 000157735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 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: -1014.32570333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8355 -3.2864 -0.5996 3.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6490 -48.7731 -53.1961 -4.8485 0.5362 0.3548

JOB |

Energies

Energy Value Units
SCF Done: -1014.32569126 Eh
Zero-point correction 0.098727 Eh
Thermal correction to Energy 0.106719 Eh
Thermal correction to Enthalpy 0.107664 Eh
Thermal correction to Gibbs Free Energy 0.064187 Eh
Sum of electronic and zero-point Energies -1014.226964 Eh
Sum of electronic and thermal Energies -1014.218972 Eh
Sum of electronic and thermal Enthalpies -1014.218028 Eh
Sum of electronic and thermal Free Energies -1014.261504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0603 3.2753 0.0850 3.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3953 -47.1213 -53.1817 2.9353 -1.3556 -0.2350

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