GENERAL INFO

Title: 000253803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClNO2S
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: -1333.93192852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1224 -1.0725 3.1510 3.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8843 -82.1216 -87.0004 3.8612 -12.1595 0.6014

JOB |

Energies

Energy Value Units
SCF Done: -1333.93196069 Eh
Zero-point correction 0.138969 Eh
Thermal correction to Energy 0.151858 Eh
Thermal correction to Enthalpy 0.152802 Eh
Thermal correction to Gibbs Free Energy 0.099708 Eh
Sum of electronic and zero-point Energies -1333.792992 Eh
Sum of electronic and thermal Energies -1333.780103 Eh
Sum of electronic and thermal Enthalpies -1333.779159 Eh
Sum of electronic and thermal Free Energies -1333.832252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0757 1.3534 3.0576 3.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7300 -82.0327 -87.3724 4.9526 12.1631 -0.8763

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