GENERAL INFO

Title: 000298103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2S2
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: -1332.78725298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2731 -0.9265 -0.4843 1.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1183 -86.2207 -101.0449 7.6233 2.4467 -1.6577

JOB |

Energies

Energy Value Units
SCF Done: -1332.78722922 Eh
Zero-point correction 0.176730 Eh
Thermal correction to Energy 0.189993 Eh
Thermal correction to Enthalpy 0.190938 Eh
Thermal correction to Gibbs Free Energy 0.135705 Eh
Sum of electronic and zero-point Energies -1332.610499 Eh
Sum of electronic and thermal Energies -1332.597236 Eh
Sum of electronic and thermal Enthalpies -1332.596292 Eh
Sum of electronic and thermal Free Energies -1332.651524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3692 -0.8890 -0.4903 1.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8020 -87.9137 -101.1542 6.9120 1.9903 -1.9117

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