GENERAL INFO

Title: 000066430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 8 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: -2096.11164672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2787 -1.7101 -3.6524 4.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2669 -171.4997 -187.9991 7.5203 24.2369 -4.0950

JOB |

Energies

Energy Value Units
SCF Done: -2096.11162438 Eh
Zero-point correction 0.397535 Eh
Thermal correction to Energy 0.427231 Eh
Thermal correction to Enthalpy 0.428176 Eh
Thermal correction to Gibbs Free Energy 0.333376 Eh
Sum of electronic and zero-point Energies -2095.714089 Eh
Sum of electronic and thermal Energies -2095.684393 Eh
Sum of electronic and thermal Enthalpies -2095.683449 Eh
Sum of electronic and thermal Free Energies -2095.778248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3711 1.9903 -3.4463 4.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6170 -171.6660 -185.8369 8.8006 -20.8326 4.5078

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