GENERAL INFO

Title: 000220260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O2S2
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: -1370.64981328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9176 6.0226 -3.2653 6.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7830 -111.5746 -102.8498 -0.6499 -0.3793 8.1356

JOB |

Energies

Energy Value Units
SCF Done: -1370.64979824 Eh
Zero-point correction 0.179071 Eh
Thermal correction to Energy 0.193915 Eh
Thermal correction to Enthalpy 0.194859 Eh
Thermal correction to Gibbs Free Energy 0.135423 Eh
Sum of electronic and zero-point Energies -1370.470728 Eh
Sum of electronic and thermal Energies -1370.455884 Eh
Sum of electronic and thermal Enthalpies -1370.454939 Eh
Sum of electronic and thermal Free Energies -1370.514375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2741 -5.9601 -3.2608 6.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5933 -110.9327 -101.7078 -4.1568 0.3159 -7.1663

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