GENERAL INFO

Title: 000097488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 3 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: -1253.13314697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9453 -1.1082 -1.3789 4.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7794 -74.8199 -84.7335 5.9948 -8.3602 -0.2208

JOB |

Energies

Energy Value Units
SCF Done: -1253.13313135 Eh
Zero-point correction 0.106749 Eh
Thermal correction to Energy 0.118596 Eh
Thermal correction to Enthalpy 0.119540 Eh
Thermal correction to Gibbs Free Energy 0.068094 Eh
Sum of electronic and zero-point Energies -1253.026382 Eh
Sum of electronic and thermal Energies -1253.014536 Eh
Sum of electronic and thermal Enthalpies -1253.013591 Eh
Sum of electronic and thermal Free Energies -1253.065038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9505 1.0207 1.4304 4.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2186 -75.1043 -85.1547 -5.8950 8.7075 -0.0611

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