GENERAL INFO

Title: 000288514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClO3S
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: -1314.70123939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4047 0.8942 -3.2411 3.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2783 -75.3200 -79.8731 -1.9420 2.7582 -7.4126

JOB |

Energies

Energy Value Units
SCF Done: -1314.70122361 Eh
Zero-point correction 0.100678 Eh
Thermal correction to Energy 0.111508 Eh
Thermal correction to Enthalpy 0.112452 Eh
Thermal correction to Gibbs Free Energy 0.063085 Eh
Sum of electronic and zero-point Energies -1314.600546 Eh
Sum of electronic and thermal Energies -1314.589716 Eh
Sum of electronic and thermal Enthalpies -1314.588771 Eh
Sum of electronic and thermal Free Energies -1314.638138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2589 3.1850 -1.2432 3.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8519 -69.7156 -83.6434 -3.0921 2.0393 1.9686

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