GENERAL INFO

Title: 000087134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -976.300033174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4514 1.6724 0.0698 1.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5808 -45.6786 -42.8960 -3.8656 3.0567 -1.1230

JOB |

Energies

Energy Value Units
SCF Done: -976.300035645 Eh
Zero-point correction 0.092883 Eh
Thermal correction to Energy 0.099758 Eh
Thermal correction to Enthalpy 0.100703 Eh
Thermal correction to Gibbs Free Energy 0.060947 Eh
Sum of electronic and zero-point Energies -976.207152 Eh
Sum of electronic and thermal Energies -976.200277 Eh
Sum of electronic and thermal Enthalpies -976.199333 Eh
Sum of electronic and thermal Free Energies -976.239089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3592 1.6675 -0.3083 1.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9232 -44.3367 -43.3525 3.7655 2.5632 1.5944

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