GENERAL INFO

Title: 000077671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 O 3 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: -1812.00081274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4191 5.0046 -0.1168 5.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0471 -93.7636 -100.5257 -2.9947 -0.0459 0.1281

JOB |

Energies

Energy Value Units
SCF Done: -1812.00081174 Eh
Zero-point correction 0.096224 Eh
Thermal correction to Energy 0.109316 Eh
Thermal correction to Enthalpy 0.110260 Eh
Thermal correction to Gibbs Free Energy 0.053901 Eh
Sum of electronic and zero-point Energies -1811.904588 Eh
Sum of electronic and thermal Energies -1811.891496 Eh
Sum of electronic and thermal Enthalpies -1811.890552 Eh
Sum of electronic and thermal Free Energies -1811.946911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6250 4.8905 0.3203 5.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8371 -93.0891 -100.6104 -5.1787 1.1568 0.1130

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