GENERAL INFO

Title: 000072707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 O 1 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: -1139.89718885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2069 -1.2133 0.0001 4.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3318 -70.8624 -75.5884 3.5081 0.0008 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1139.89717681 Eh
Zero-point correction 0.089622 Eh
Thermal correction to Energy 0.097887 Eh
Thermal correction to Enthalpy 0.098831 Eh
Thermal correction to Gibbs Free Energy 0.055789 Eh
Sum of electronic and zero-point Energies -1139.807555 Eh
Sum of electronic and thermal Energies -1139.799290 Eh
Sum of electronic and thermal Enthalpies -1139.798346 Eh
Sum of electronic and thermal Free Energies -1139.841387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8844 -2.0205 0.0001 4.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6934 -73.0150 -75.5873 2.8903 0.0004 -0.0012

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