GENERAL INFO

Title: 000153215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98341
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: -1236.69967104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0016 -1.4190 0.0003 1.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3704 -61.8572 -81.9803 10.5706 -0.0004 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1236.69967892 Eh
Zero-point correction 0.106499 Eh
Thermal correction to Energy 0.116203 Eh
Thermal correction to Enthalpy 0.117147 Eh
Thermal correction to Gibbs Free Energy 0.071102 Eh
Sum of electronic and zero-point Energies -1236.593180 Eh
Sum of electronic and thermal Energies -1236.583476 Eh
Sum of electronic and thermal Enthalpies -1236.582532 Eh
Sum of electronic and thermal Free Energies -1236.628577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2659 1.1897 0.0003 1.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8809 -58.6736 -81.9801 4.8696 0.0002 0.0020

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