GENERAL INFO

Title: 000065440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 1 S 2
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: -1657.88010385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9810 0.1816 -0.6025 3.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9974 -91.3418 -100.6639 7.8801 -5.2884 -1.0440

JOB |

Energies

Energy Value Units
SCF Done: -1657.88014466 Eh
Zero-point correction 0.145929 Eh
Thermal correction to Energy 0.159043 Eh
Thermal correction to Enthalpy 0.159987 Eh
Thermal correction to Gibbs Free Energy 0.104042 Eh
Sum of electronic and zero-point Energies -1657.734215 Eh
Sum of electronic and thermal Energies -1657.721101 Eh
Sum of electronic and thermal Enthalpies -1657.720157 Eh
Sum of electronic and thermal Free Energies -1657.776103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0228 -0.2351 0.2941 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0361 -92.5539 -100.6853 -8.6914 1.1231 2.8808

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