GENERAL INFO

Title: 000240660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O4S2
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: -1642.15578262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6670 -4.7827 -2.9363 6.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3542 -121.2772 -147.0164 -0.6466 -13.3546 6.2310

JOB |

Energies

Energy Value Units
SCF Done: -1642.15574565 Eh
Zero-point correction 0.333723 Eh
Thermal correction to Energy 0.357412 Eh
Thermal correction to Enthalpy 0.358356 Eh
Thermal correction to Gibbs Free Energy 0.275722 Eh
Sum of electronic and zero-point Energies -1641.822023 Eh
Sum of electronic and thermal Energies -1641.798334 Eh
Sum of electronic and thermal Enthalpies -1641.797389 Eh
Sum of electronic and thermal Free Energies -1641.880024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0525 4.2958 4.1447 6.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7398 -126.5836 -143.3553 -2.4940 7.6471 15.2686

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