GENERAL INFO

Title: 000104356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 1 O 2 S 2
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: -1771.16229008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6592 1.6524 -3.2239 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7388 -122.5989 -101.0910 -1.3675 -7.0039 0.4886

JOB |

Energies

Energy Value Units
SCF Done: -1771.16224695 Eh
Zero-point correction 0.166817 Eh
Thermal correction to Energy 0.182775 Eh
Thermal correction to Enthalpy 0.183720 Eh
Thermal correction to Gibbs Free Energy 0.120907 Eh
Sum of electronic and zero-point Energies -1770.995430 Eh
Sum of electronic and thermal Energies -1770.979472 Eh
Sum of electronic and thermal Enthalpies -1770.978527 Eh
Sum of electronic and thermal Free Energies -1771.041340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6139 0.7484 3.6034 5.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5771 -120.3618 -103.4525 3.6662 -4.5539 -7.8758

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