GENERAL INFO

Title: 000257711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10S2
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: -1106.37686965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3444 2.5918 1.0322 2.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2653 -76.0727 -73.0118 2.1472 -0.2645 -4.3141

JOB |

Energies

Energy Value Units
SCF Done: -1106.37685200 Eh
Zero-point correction 0.156203 Eh
Thermal correction to Energy 0.167383 Eh
Thermal correction to Enthalpy 0.168327 Eh
Thermal correction to Gibbs Free Energy 0.115800 Eh
Sum of electronic and zero-point Energies -1106.220649 Eh
Sum of electronic and thermal Energies -1106.209469 Eh
Sum of electronic and thermal Enthalpies -1106.208525 Eh
Sum of electronic and thermal Free Energies -1106.261052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 -2.4066 1.3352 2.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3449 -77.1415 -70.3218 -0.4902 1.8166 2.0584

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