GENERAL INFO

Title: 000077773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 5 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: -1712.50110059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -10.3682 -0.0136 10.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5778 -151.4705 -137.3495 -0.0343 8.1994 -0.0277

JOB |

Energies

Energy Value Units
SCF Done: -1712.50109167 Eh
Zero-point correction 0.248667 Eh
Thermal correction to Energy 0.271469 Eh
Thermal correction to Enthalpy 0.272413 Eh
Thermal correction to Gibbs Free Energy 0.190456 Eh
Sum of electronic and zero-point Energies -1712.252424 Eh
Sum of electronic and thermal Energies -1712.229623 Eh
Sum of electronic and thermal Enthalpies -1712.228678 Eh
Sum of electronic and thermal Free Energies -1712.310635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 10.3683 0.0002 10.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7411 -147.5058 -137.1863 -0.0090 -8.6042 0.0067

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