GENERAL INFO

Title: 000202987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 1 N 1 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: -1224.24775825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3006 2.0444 1.9343 3.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2256 -79.2618 -81.3211 -5.1102 -6.8884 -3.8651

JOB |

Energies

Energy Value Units
SCF Done: -1224.24776782 Eh
Zero-point correction 0.183711 Eh
Thermal correction to Energy 0.196258 Eh
Thermal correction to Enthalpy 0.197203 Eh
Thermal correction to Gibbs Free Energy 0.141245 Eh
Sum of electronic and zero-point Energies -1224.064057 Eh
Sum of electronic and thermal Energies -1224.051509 Eh
Sum of electronic and thermal Enthalpies -1224.050565 Eh
Sum of electronic and thermal Free Energies -1224.106523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0155 -1.8348 2.2837 3.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6009 -78.0588 -80.7535 -2.8510 6.4249 2.6745

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