GENERAL INFO

Title: 000284349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2S
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: -1547.39252815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1937 7.7042 0.0076 7.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3652 -132.6759 -112.8095 -9.0979 -0.0567 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -1547.39252878 Eh
Zero-point correction 0.207365 Eh
Thermal correction to Energy 0.223563 Eh
Thermal correction to Enthalpy 0.224507 Eh
Thermal correction to Gibbs Free Energy 0.160368 Eh
Sum of electronic and zero-point Energies -1547.185164 Eh
Sum of electronic and thermal Energies -1547.168966 Eh
Sum of electronic and thermal Enthalpies -1547.168021 Eh
Sum of electronic and thermal Free Energies -1547.232161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0502 -7.7250 0.0027 7.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0582 -128.1938 -112.8097 8.1182 0.0394 0.0346

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