GENERAL INFO

Title: 000227766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O8S2
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: -1707.17441737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8884 1.3619 -0.9150 3.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9391 -132.0732 -122.0443 1.8071 -20.2493 -9.7266

JOB |

Energies

Energy Value Units
SCF Done: -1707.17436980 Eh
Zero-point correction 0.180090 Eh
Thermal correction to Energy 0.201220 Eh
Thermal correction to Enthalpy 0.202164 Eh
Thermal correction to Gibbs Free Energy 0.125926 Eh
Sum of electronic and zero-point Energies -1706.994280 Eh
Sum of electronic and thermal Energies -1706.973150 Eh
Sum of electronic and thermal Enthalpies -1706.972205 Eh
Sum of electronic and thermal Free Energies -1707.048443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7745 -1.6411 0.7993 3.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9672 -113.2189 -138.0884 19.6578 7.0444 -1.0734

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