GENERAL INFO

Title: 000198766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 2 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: -1236.69427318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5367 -0.1876 -0.0066 6.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3567 -68.6902 -82.0140 -3.9752 -0.0211 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1236.69423294 Eh
Zero-point correction 0.106761 Eh
Thermal correction to Energy 0.116280 Eh
Thermal correction to Enthalpy 0.117224 Eh
Thermal correction to Gibbs Free Energy 0.071668 Eh
Sum of electronic and zero-point Energies -1236.587472 Eh
Sum of electronic and thermal Energies -1236.577953 Eh
Sum of electronic and thermal Enthalpies -1236.577009 Eh
Sum of electronic and thermal Free Energies -1236.622564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5111 -0.6072 0.0076 6.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4006 -68.2853 -82.0141 3.3963 -0.0267 0.0032

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