GENERAL INFO

Title: 000080975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 7 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: -1706.97906198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5448 -0.5307 -2.6785 3.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1364 -124.1798 -130.2698 -1.6625 0.0924 1.1249

JOB |

Energies

Energy Value Units
SCF Done: -1706.97903039 Eh
Zero-point correction 0.167201 Eh
Thermal correction to Energy 0.186857 Eh
Thermal correction to Enthalpy 0.187801 Eh
Thermal correction to Gibbs Free Energy 0.117917 Eh
Sum of electronic and zero-point Energies -1706.811829 Eh
Sum of electronic and thermal Energies -1706.792174 Eh
Sum of electronic and thermal Enthalpies -1706.791230 Eh
Sum of electronic and thermal Free Energies -1706.861113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5230 -0.6915 2.6541 3.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2436 -124.0142 -130.4630 0.7384 0.1968 -0.8627

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