GENERAL INFO

Title: 000288484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2S2
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: -1410.06577734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5685 0.0775 0.2253 0.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5987 -99.2308 -108.5846 2.0123 -0.0514 3.6287

JOB |

Energies

Energy Value Units
SCF Done: -1410.06577928 Eh
Zero-point correction 0.208423 Eh
Thermal correction to Energy 0.223964 Eh
Thermal correction to Enthalpy 0.224908 Eh
Thermal correction to Gibbs Free Energy 0.164913 Eh
Sum of electronic and zero-point Energies -1409.857356 Eh
Sum of electronic and thermal Energies -1409.841815 Eh
Sum of electronic and thermal Enthalpies -1409.840871 Eh
Sum of electronic and thermal Free Energies -1409.900866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5353 -0.1199 0.2832 0.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8321 -98.5193 -109.0838 1.4096 -0.3725 -2.8846

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