GENERAL INFO

Title: 000043853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29102
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: -1706.97801730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4612 3.9480 0.1379 4.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0425 -120.3986 -129.8812 5.4378 21.4761 1.1595

JOB |

Energies

Energy Value Units
SCF Done: -1706.97801376 Eh
Zero-point correction 0.167119 Eh
Thermal correction to Energy 0.186813 Eh
Thermal correction to Enthalpy 0.187757 Eh
Thermal correction to Gibbs Free Energy 0.117954 Eh
Sum of electronic and zero-point Energies -1706.810895 Eh
Sum of electronic and thermal Energies -1706.791201 Eh
Sum of electronic and thermal Enthalpies -1706.790257 Eh
Sum of electronic and thermal Free Energies -1706.860060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4810 3.9431 0.0164 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7672 -118.9806 -131.1721 6.2388 21.7779 0.6501

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