GENERAL INFO

Title: 000012386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12796
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: -1111.16597582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.1611 0.0144 2.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6886 -78.3929 -80.2589 -0.0217 -2.9889 -0.0206

JOB |

Energies

Energy Value Units
SCF Done: -1111.16597678 Eh
Zero-point correction 0.244038 Eh
Thermal correction to Energy 0.258645 Eh
Thermal correction to Enthalpy 0.259589 Eh
Thermal correction to Gibbs Free Energy 0.200137 Eh
Sum of electronic and zero-point Energies -1110.921939 Eh
Sum of electronic and thermal Energies -1110.907332 Eh
Sum of electronic and thermal Enthalpies -1110.906387 Eh
Sum of electronic and thermal Free Energies -1110.965840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0223 2.1610 2.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6184 -80.3287 -78.2364 -2.9099 0.0329 0.0259

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