GENERAL INFO

Title: 000288763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClNO2S
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: -1373.17978524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8458 4.7960 2.5496 7.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9010 -94.4331 -90.1187 6.5431 1.4845 -4.8946

JOB |

Energies

Energy Value Units
SCF Done: -1373.17976185 Eh
Zero-point correction 0.167422 Eh
Thermal correction to Energy 0.181435 Eh
Thermal correction to Enthalpy 0.182380 Eh
Thermal correction to Gibbs Free Energy 0.125207 Eh
Sum of electronic and zero-point Energies -1373.012340 Eh
Sum of electronic and thermal Energies -1372.998326 Eh
Sum of electronic and thermal Enthalpies -1372.997382 Eh
Sum of electronic and thermal Free Energies -1373.054555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0636 -0.2103 -5.1835 7.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8001 -86.9366 -96.4421 -1.4376 3.8442 -1.3907

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