GENERAL INFO

Title: 000239746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2S2
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: -1408.89850303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -0.3150 -0.0175 0.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6370 -107.4503 -110.0984 0.8562 -10.9087 -0.3981

JOB |

Energies

Energy Value Units
SCF Done: -1408.89849475 Eh
Zero-point correction 0.187504 Eh
Thermal correction to Energy 0.202391 Eh
Thermal correction to Enthalpy 0.203335 Eh
Thermal correction to Gibbs Free Energy 0.142352 Eh
Sum of electronic and zero-point Energies -1408.710990 Eh
Sum of electronic and thermal Energies -1408.696104 Eh
Sum of electronic and thermal Enthalpies -1408.695159 Eh
Sum of electronic and thermal Free Energies -1408.756143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 -0.3149 -0.0151 0.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9160 -107.3351 -110.7826 -0.0009 -10.2003 0.0034

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