GENERAL INFO

Title: 000284123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3ClN2S
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: -1197.40781983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 -1.1590 -0.0001 1.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2275 -70.1438 -72.7187 -3.4289 0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1197.40782307 Eh
Zero-point correction 0.077562 Eh
Thermal correction to Energy 0.085351 Eh
Thermal correction to Enthalpy 0.086295 Eh
Thermal correction to Gibbs Free Energy 0.044196 Eh
Sum of electronic and zero-point Energies -1197.330261 Eh
Sum of electronic and thermal Energies -1197.322472 Eh
Sum of electronic and thermal Enthalpies -1197.321528 Eh
Sum of electronic and thermal Free Energies -1197.363627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6916 1.1725 -0.0001 1.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5020 -69.7364 -72.7188 -3.3272 -0.0004 0.0008

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