GENERAL INFO

Title: 000175044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -1790.46397914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3128 0.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5034 -144.2408 -147.4058 36.7485 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1790.46398230 Eh
Zero-point correction 0.326427 Eh
Thermal correction to Energy 0.353822 Eh
Thermal correction to Enthalpy 0.354766 Eh
Thermal correction to Gibbs Free Energy 0.261055 Eh
Sum of electronic and zero-point Energies -1790.137555 Eh
Sum of electronic and thermal Energies -1790.110160 Eh
Sum of electronic and thermal Enthalpies -1790.109216 Eh
Sum of electronic and thermal Free Energies -1790.202927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3129 0.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6875 -145.0576 -147.3790 37.2723 -0.0003 -0.0002

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