GENERAL INFO

Title: 000289983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12OS2
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: -1296.87120715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0845 1.7066 0.1745 1.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4613 -98.5379 -101.6927 7.3242 -1.0223 0.1514

JOB |

Energies

Energy Value Units
SCF Done: -1296.87117726 Eh
Zero-point correction 0.200587 Eh
Thermal correction to Energy 0.213982 Eh
Thermal correction to Enthalpy 0.214926 Eh
Thermal correction to Gibbs Free Energy 0.160107 Eh
Sum of electronic and zero-point Energies -1296.670590 Eh
Sum of electronic and thermal Energies -1296.657196 Eh
Sum of electronic and thermal Enthalpies -1296.656252 Eh
Sum of electronic and thermal Free Energies -1296.711070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0900 -1.7047 0.1881 1.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5171 -98.9402 -101.5476 -6.2865 2.7287 -0.6115

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