GENERAL INFO

Title: 000283897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10OS3
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: -1655.58848573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1096 3.2526 1.1497 3.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0516 -102.7375 -108.6297 0.1102 -4.0465 3.5116

JOB |

Energies

Energy Value Units
SCF Done: -1655.58849611 Eh
Zero-point correction 0.166213 Eh
Thermal correction to Energy 0.181754 Eh
Thermal correction to Enthalpy 0.182699 Eh
Thermal correction to Gibbs Free Energy 0.120371 Eh
Sum of electronic and zero-point Energies -1655.422284 Eh
Sum of electronic and thermal Energies -1655.406742 Eh
Sum of electronic and thermal Enthalpies -1655.405798 Eh
Sum of electronic and thermal Free Energies -1655.468125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0786 3.2267 1.2481 3.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6158 -103.9775 -107.8776 3.2880 -3.8167 3.6276

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