GENERAL INFO

Title: 000066060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1111.17397145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -2.0502 -0.5003 2.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7537 -82.6195 -80.7171 0.1058 -0.6382 -0.5045

JOB |

Energies

Energy Value Units
SCF Done: -1111.17401451 Eh
Zero-point correction 0.241403 Eh
Thermal correction to Energy 0.256322 Eh
Thermal correction to Enthalpy 0.257266 Eh
Thermal correction to Gibbs Free Energy 0.200234 Eh
Sum of electronic and zero-point Energies -1110.932611 Eh
Sum of electronic and thermal Energies -1110.917692 Eh
Sum of electronic and thermal Enthalpies -1110.916748 Eh
Sum of electronic and thermal Free Energies -1110.973781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 2.1100 -0.0409 2.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7734 -82.1640 -80.5716 0.0016 0.8114 0.0346

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