GENERAL INFO

Title: 000032503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 1 S 2
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: -1298.06926537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 2.6307 -0.1799 2.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3996 -88.5554 -105.9958 -2.8073 -1.5296 -0.7908

JOB |

Energies

Energy Value Units
SCF Done: -1298.06923139 Eh
Zero-point correction 0.223682 Eh
Thermal correction to Energy 0.237827 Eh
Thermal correction to Enthalpy 0.238771 Eh
Thermal correction to Gibbs Free Energy 0.181784 Eh
Sum of electronic and zero-point Energies -1297.845550 Eh
Sum of electronic and thermal Energies -1297.831405 Eh
Sum of electronic and thermal Enthalpies -1297.830460 Eh
Sum of electronic and thermal Free Energies -1297.887447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4190 2.6032 -0.0247 2.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4438 -89.2443 -106.1163 -1.5049 -0.0357 -0.1980

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