GENERAL INFO

Title: 000121715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1261.42760694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.5454 0.0004 0.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0988 -102.4898 -92.0867 0.0362 -17.6234 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -1261.42760731 Eh
Zero-point correction 0.252614 Eh
Thermal correction to Energy 0.270009 Eh
Thermal correction to Enthalpy 0.270953 Eh
Thermal correction to Gibbs Free Energy 0.203448 Eh
Sum of electronic and zero-point Energies -1261.174993 Eh
Sum of electronic and thermal Energies -1261.157598 Eh
Sum of electronic and thermal Enthalpies -1261.156654 Eh
Sum of electronic and thermal Free Energies -1261.224160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.5454 0.0005 0.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6635 -102.2509 -92.5220 -0.0043 -17.1805 0.0020

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