GENERAL INFO

Title: 000140208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -1051.19452985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3951 -0.9497 0.0001 2.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9654 -52.3176 -58.3815 -1.5510 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1051.19452826 Eh
Zero-point correction 0.083231 Eh
Thermal correction to Energy 0.090452 Eh
Thermal correction to Enthalpy 0.091396 Eh
Thermal correction to Gibbs Free Energy 0.051054 Eh
Sum of electronic and zero-point Energies -1051.111297 Eh
Sum of electronic and thermal Energies -1051.104076 Eh
Sum of electronic and thermal Enthalpies -1051.103132 Eh
Sum of electronic and thermal Free Energies -1051.143474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4033 0.9288 0.0001 2.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2081 -51.8579 -58.3815 -0.6492 0.0000 0.0000

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