GENERAL INFO

Title: 000064783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 O 2 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: -1331.51528579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8928 -1.2942 0.0007 7.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3985 -82.6231 -91.1715 5.6033 0.0000 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1331.51524789 Eh
Zero-point correction 0.095283 Eh
Thermal correction to Energy 0.106054 Eh
Thermal correction to Enthalpy 0.106999 Eh
Thermal correction to Gibbs Free Energy 0.058023 Eh
Sum of electronic and zero-point Energies -1331.419965 Eh
Sum of electronic and thermal Energies -1331.409193 Eh
Sum of electronic and thermal Enthalpies -1331.408249 Eh
Sum of electronic and thermal Free Energies -1331.457225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2445 6.7787 -0.0004 7.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1820 -75.3013 -91.1722 3.3153 0.0022 0.0019

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