GENERAL INFO

Title: 000292003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2O4S
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: -1577.48590768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6976 6.5839 0.5016 10.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0395 -111.9317 -112.5125 -13.4982 -0.2773 1.7061

JOB |

Energies

Energy Value Units
SCF Done: -1577.48589352 Eh
Zero-point correction 0.169537 Eh
Thermal correction to Energy 0.186270 Eh
Thermal correction to Enthalpy 0.187214 Eh
Thermal correction to Gibbs Free Energy 0.123913 Eh
Sum of electronic and zero-point Energies -1577.316357 Eh
Sum of electronic and thermal Energies -1577.299624 Eh
Sum of electronic and thermal Enthalpies -1577.298680 Eh
Sum of electronic and thermal Free Energies -1577.361980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9452 -6.2279 -0.6692 10.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4185 -110.8697 -114.3738 -16.1210 -5.6934 -2.2426

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