GENERAL INFO

Title: 000059817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2 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: -1373.21995280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8929 0.5730 -0.5607 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0313 -103.5569 -114.5116 -2.5422 -6.4246 -4.4015

JOB |

Energies

Energy Value Units
SCF Done: -1373.21991296 Eh
Zero-point correction 0.221300 Eh
Thermal correction to Energy 0.237555 Eh
Thermal correction to Enthalpy 0.238499 Eh
Thermal correction to Gibbs Free Energy 0.174014 Eh
Sum of electronic and zero-point Energies -1372.998613 Eh
Sum of electronic and thermal Energies -1372.982358 Eh
Sum of electronic and thermal Enthalpies -1372.981414 Eh
Sum of electronic and thermal Free Energies -1373.045899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8332 0.6773 -0.6324 2.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1228 -105.2711 -109.8276 -8.1720 -7.7715 -5.4714

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