GENERAL INFO

Title: 000262495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22S2
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: -1189.66068292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2355 1.0043 -1.4202 2.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8602 -91.1703 -94.2682 -3.8636 -0.6396 0.5580

JOB |

Energies

Energy Value Units
SCF Done: -1189.66057966 Eh
Zero-point correction 0.298536 Eh
Thermal correction to Energy 0.315348 Eh
Thermal correction to Enthalpy 0.316292 Eh
Thermal correction to Gibbs Free Energy 0.251825 Eh
Sum of electronic and zero-point Energies -1189.362044 Eh
Sum of electronic and thermal Energies -1189.345232 Eh
Sum of electronic and thermal Enthalpies -1189.344287 Eh
Sum of electronic and thermal Free Energies -1189.408755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4188 -0.9627 -1.1155 2.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2789 -91.3854 -94.6213 -3.8343 -0.7956 0.1198

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