GENERAL INFO

Title: 000007226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4609
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: -1236.71688456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2792 0.3313 0.0005 4.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3789 -73.1726 -82.1191 -5.3702 -0.0029 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1236.71688389 Eh
Zero-point correction 0.106883 Eh
Thermal correction to Energy 0.116415 Eh
Thermal correction to Enthalpy 0.117359 Eh
Thermal correction to Gibbs Free Energy 0.071746 Eh
Sum of electronic and zero-point Energies -1236.610001 Eh
Sum of electronic and thermal Energies -1236.600469 Eh
Sum of electronic and thermal Enthalpies -1236.599524 Eh
Sum of electronic and thermal Free Energies -1236.645138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2807 -0.3097 0.0005 4.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6007 -73.3777 -82.1190 -4.3341 0.0025 -0.0004

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