GENERAL INFO

Title: 000078904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1182.91897121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8251 0.0399 -3.2720 3.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2315 -73.3138 -87.4275 -4.9634 0.5583 0.7164

JOB |

Energies

Energy Value Units
SCF Done: -1182.91893488 Eh
Zero-point correction 0.196314 Eh
Thermal correction to Energy 0.209628 Eh
Thermal correction to Enthalpy 0.210573 Eh
Thermal correction to Gibbs Free Energy 0.153404 Eh
Sum of electronic and zero-point Energies -1182.722621 Eh
Sum of electronic and thermal Energies -1182.709306 Eh
Sum of electronic and thermal Enthalpies -1182.708362 Eh
Sum of electronic and thermal Free Energies -1182.765531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5212 -3.4049 -0.3621 3.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4800 -87.5604 -73.6414 -3.4765 4.3057 -1.2173

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