GENERAL INFO

Title: 000070128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1167.77814056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4771 1.0349 1.9083 3.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0672 -66.7652 -77.5076 8.5528 -7.8626 0.9373

JOB |

Energies

Energy Value Units
SCF Done: -1167.77814411 Eh
Zero-point correction 0.145782 Eh
Thermal correction to Energy 0.156251 Eh
Thermal correction to Enthalpy 0.157195 Eh
Thermal correction to Gibbs Free Energy 0.107838 Eh
Sum of electronic and zero-point Energies -1167.632362 Eh
Sum of electronic and thermal Energies -1167.621893 Eh
Sum of electronic and thermal Enthalpies -1167.620949 Eh
Sum of electronic and thermal Free Energies -1167.670306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4155 -1.1640 1.9132 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1622 -66.4155 -76.9298 8.2567 7.3659 -0.8906

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