GENERAL INFO

Title: 000076755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -989.896204459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1974 -0.7146 0.0180 2.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8102 -41.9125 -43.0382 -3.3448 0.0142 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -989.896201626 Eh
Zero-point correction 0.036705 Eh
Thermal correction to Energy 0.042773 Eh
Thermal correction to Enthalpy 0.043717 Eh
Thermal correction to Gibbs Free Energy 0.005169 Eh
Sum of electronic and zero-point Energies -989.859497 Eh
Sum of electronic and thermal Energies -989.853429 Eh
Sum of electronic and thermal Enthalpies -989.852485 Eh
Sum of electronic and thermal Free Energies -989.891033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2222 -0.6334 0.0185 2.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0863 -41.9942 -43.0383 -3.7646 -0.0048 -0.0177

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