GENERAL INFO

Title: 000030120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21021
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: -1236.71724469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4177 1.2771 0.0006 4.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3902 -73.3382 -82.1293 6.6571 -0.0040 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1236.71725318 Eh
Zero-point correction 0.106977 Eh
Thermal correction to Energy 0.116466 Eh
Thermal correction to Enthalpy 0.117410 Eh
Thermal correction to Gibbs Free Energy 0.071886 Eh
Sum of electronic and zero-point Energies -1236.610277 Eh
Sum of electronic and thermal Energies -1236.600787 Eh
Sum of electronic and thermal Enthalpies -1236.599843 Eh
Sum of electronic and thermal Free Energies -1236.645367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5481 0.6776 0.0006 4.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1304 -71.4284 -82.1289 8.1094 -0.0029 -0.0015

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