GENERAL INFO

Title: 000010676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 6 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: -1631.83582701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0730 -2.8485 -0.0322 3.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3198 -106.7699 -125.8285 -5.7989 17.8161 4.5638

JOB |

Energies

Energy Value Units
SCF Done: -1631.83581530 Eh
Zero-point correction 0.164269 Eh
Thermal correction to Energy 0.182393 Eh
Thermal correction to Enthalpy 0.183337 Eh
Thermal correction to Gibbs Free Energy 0.117478 Eh
Sum of electronic and zero-point Energies -1631.671546 Eh
Sum of electronic and thermal Energies -1631.653422 Eh
Sum of electronic and thermal Enthalpies -1631.652478 Eh
Sum of electronic and thermal Free Energies -1631.718337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9553 2.8899 0.0535 3.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9781 -106.0157 -126.5280 4.5314 -18.2301 3.9713

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