GENERAL INFO

Title: 000097585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1128.52032429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1745 -0.1636 -0.0277 1.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5217 -61.8940 -71.3469 9.8953 -1.6763 -1.5433

JOB |

Energies

Energy Value Units
SCF Done: -1128.52029534 Eh
Zero-point correction 0.117440 Eh
Thermal correction to Energy 0.126474 Eh
Thermal correction to Enthalpy 0.127418 Eh
Thermal correction to Gibbs Free Energy 0.082257 Eh
Sum of electronic and zero-point Energies -1128.402855 Eh
Sum of electronic and thermal Energies -1128.393821 Eh
Sum of electronic and thermal Enthalpies -1128.392877 Eh
Sum of electronic and thermal Free Energies -1128.438038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1854 -0.0569 0.0111 1.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1318 -58.1945 -71.6054 8.6173 -0.0193 0.0006

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