GENERAL INFO

Title: 000262724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O2S2
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: -1180.53111289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6760 -2.9311 1.5043 3.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4704 -75.0118 -72.1700 -3.3940 -4.5699 -1.2328

JOB |

Energies

Energy Value Units
SCF Done: -1180.53106357 Eh
Zero-point correction 0.150119 Eh
Thermal correction to Energy 0.163525 Eh
Thermal correction to Enthalpy 0.164469 Eh
Thermal correction to Gibbs Free Energy 0.106351 Eh
Sum of electronic and zero-point Energies -1180.380945 Eh
Sum of electronic and thermal Energies -1180.367538 Eh
Sum of electronic and thermal Enthalpies -1180.366594 Eh
Sum of electronic and thermal Free Energies -1180.424712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 2.9441 0.7507 3.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8013 -70.5764 -75.0888 -2.2011 6.2735 -0.3137

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