GENERAL INFO

Title: 000032262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1274.72725643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9093 0.2541 -0.0183 0.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8720 -81.6988 -86.1441 -1.2219 -0.0423 -0.4858

JOB |

Energies

Energy Value Units
SCF Done: -1274.72727913 Eh
Zero-point correction 0.111698 Eh
Thermal correction to Energy 0.121570 Eh
Thermal correction to Enthalpy 0.122515 Eh
Thermal correction to Gibbs Free Energy 0.074763 Eh
Sum of electronic and zero-point Energies -1274.615581 Eh
Sum of electronic and thermal Energies -1274.605709 Eh
Sum of electronic and thermal Enthalpies -1274.604765 Eh
Sum of electronic and thermal Free Energies -1274.652516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8995 -0.2885 -0.0002 0.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7891 -81.5326 -86.1992 -1.8477 0.0001 0.0110

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