GENERAL INFO

Title: 000160220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 4 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: -1647.09705461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1982 -1.1459 -8.6523 9.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5012 -144.7687 -154.9273 -39.3174 21.9843 2.1060

JOB |

Energies

Energy Value Units
SCF Done: -1647.09677826 Eh
Zero-point correction 0.425497 Eh
Thermal correction to Energy 0.449517 Eh
Thermal correction to Enthalpy 0.450461 Eh
Thermal correction to Gibbs Free Energy 0.368332 Eh
Sum of electronic and zero-point Energies -1646.671281 Eh
Sum of electronic and thermal Energies -1646.647261 Eh
Sum of electronic and thermal Enthalpies -1646.646317 Eh
Sum of electronic and thermal Free Energies -1646.728447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2263 -8.7176 0.2438 9.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8194 -153.5649 -146.1647 -14.9280 42.2117 3.0628

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