GENERAL INFO

Title: 000123171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 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: -1181.41478416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1534 -1.4657 -0.0857 4.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0781 -67.7584 -74.1520 0.4623 0.3125 -0.6327

JOB |

Energies

Energy Value Units
SCF Done: -1181.41478245 Eh
Zero-point correction 0.089895 Eh
Thermal correction to Energy 0.098823 Eh
Thermal correction to Enthalpy 0.099767 Eh
Thermal correction to Gibbs Free Energy 0.053641 Eh
Sum of electronic and zero-point Energies -1181.324887 Eh
Sum of electronic and thermal Energies -1181.315960 Eh
Sum of electronic and thermal Enthalpies -1181.315016 Eh
Sum of electronic and thermal Free Energies -1181.361141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0730 -1.6780 0.0010 4.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1529 -66.7726 -74.2521 -2.0177 0.0280 0.0157

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