GENERAL INFO

Title: 000152240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1675.17831386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9584 -0.2401 -0.0084 4.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6458 -92.3261 -78.4451 2.9697 -0.0291 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -1675.17828006 Eh
Zero-point correction 0.034659 Eh
Thermal correction to Energy 0.044219 Eh
Thermal correction to Enthalpy 0.045163 Eh
Thermal correction to Gibbs Free Energy -0.001847 Eh
Sum of electronic and zero-point Energies -1675.143621 Eh
Sum of electronic and thermal Energies -1675.134061 Eh
Sum of electronic and thermal Enthalpies -1675.133117 Eh
Sum of electronic and thermal Free Energies -1675.180127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6803 -0.5764 -0.0080 6.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4359 -94.7635 -78.4451 8.3903 0.0292 0.0207

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