GENERAL INFO

Title: 000093275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 5 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: -1639.03050076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1628 3.0262 -1.3081 3.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7629 -117.7931 -133.3562 5.5648 11.0181 -16.6626

JOB |

Energies

Energy Value Units
SCF Done: -1639.03037676 Eh
Zero-point correction 0.283390 Eh
Thermal correction to Energy 0.305504 Eh
Thermal correction to Enthalpy 0.306449 Eh
Thermal correction to Gibbs Free Energy 0.230118 Eh
Sum of electronic and zero-point Energies -1638.746986 Eh
Sum of electronic and thermal Energies -1638.724872 Eh
Sum of electronic and thermal Enthalpies -1638.723928 Eh
Sum of electronic and thermal Free Energies -1638.800259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4793 3.1602 -0.8209 3.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6007 -113.5830 -139.1789 4.0458 11.6307 -11.9053

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