GENERAL INFO

Title: 000133348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 4 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: -1484.10234566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3295 1.3901 -1.6681 9.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6142 -114.7791 -109.6183 3.8215 12.5420 0.4323

JOB |

Energies

Energy Value Units
SCF Done: -1484.10234622 Eh
Zero-point correction 0.201070 Eh
Thermal correction to Energy 0.218862 Eh
Thermal correction to Enthalpy 0.219807 Eh
Thermal correction to Gibbs Free Energy 0.152307 Eh
Sum of electronic and zero-point Energies -1483.901277 Eh
Sum of electronic and thermal Energies -1483.883484 Eh
Sum of electronic and thermal Enthalpies -1483.882540 Eh
Sum of electronic and thermal Free Energies -1483.950039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3931 -1.2157 1.4295 9.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3469 -114.9313 -109.1334 -4.2473 -11.4123 -0.3649

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