GENERAL INFO

Title: 000162250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 6 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: -1714.30369309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 0.0044 -0.0009 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6314 -129.0641 -137.9483 -1.0098 5.1331 4.8050

JOB |

Energies

Energy Value Units
SCF Done: -1714.30370189 Eh
Zero-point correction 0.287106 Eh
Thermal correction to Energy 0.311818 Eh
Thermal correction to Enthalpy 0.312762 Eh
Thermal correction to Gibbs Free Energy 0.229918 Eh
Sum of electronic and zero-point Energies -1714.016596 Eh
Sum of electronic and thermal Energies -1713.991884 Eh
Sum of electronic and thermal Enthalpies -1713.990940 Eh
Sum of electronic and thermal Free Energies -1714.073784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0053 -0.0014 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7817 -126.9198 -138.9445 3.5730 -2.3772 -5.6287

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