GENERAL INFO

Title: 000153202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 4 S 3
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: -2034.44101430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7299 -1.1228 -0.8871 3.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5429 -141.9343 -141.4371 0.3757 -9.4611 -2.5095

JOB |

Energies

Energy Value Units
SCF Done: -2034.44099509 Eh
Zero-point correction 0.230710 Eh
Thermal correction to Energy 0.250764 Eh
Thermal correction to Enthalpy 0.251708 Eh
Thermal correction to Gibbs Free Energy 0.180183 Eh
Sum of electronic and zero-point Energies -2034.210285 Eh
Sum of electronic and thermal Energies -2034.190231 Eh
Sum of electronic and thermal Enthalpies -2034.189287 Eh
Sum of electronic and thermal Free Energies -2034.260812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8671 -0.3801 -0.9268 3.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2365 -141.7399 -141.9540 -1.5851 -10.2480 -0.6828

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