GENERAL INFO

Title: 000288503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O2S2
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: -1407.70016246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 1.2383 1.1166 1.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2358 -86.0428 -117.2633 -0.0003 0.0161 -7.1066

JOB |

Energies

Energy Value Units
SCF Done: -1407.70016330 Eh
Zero-point correction 0.164935 Eh
Thermal correction to Energy 0.179089 Eh
Thermal correction to Enthalpy 0.180033 Eh
Thermal correction to Gibbs Free Energy 0.121833 Eh
Sum of electronic and zero-point Energies -1407.535228 Eh
Sum of electronic and thermal Energies -1407.521075 Eh
Sum of electronic and thermal Enthalpies -1407.520130 Eh
Sum of electronic and thermal Free Energies -1407.578331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -1.2355 -1.1197 1.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2356 -85.6149 -117.3220 -0.0196 0.0051 -6.8624

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