GENERAL INFO

Title: 000008552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 5 S 1
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: -1311.11432355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8995 -0.7445 -1.4398 5.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9415 -131.3558 -124.8957 -7.0059 -11.2889 -3.0056

JOB |

Energies

Energy Value Units
SCF Done: -1311.11437503 Eh
Zero-point correction 0.185954 Eh
Thermal correction to Energy 0.202990 Eh
Thermal correction to Enthalpy 0.203934 Eh
Thermal correction to Gibbs Free Energy 0.140351 Eh
Sum of electronic and zero-point Energies -1310.928421 Eh
Sum of electronic and thermal Energies -1310.911385 Eh
Sum of electronic and thermal Enthalpies -1310.910441 Eh
Sum of electronic and thermal Free Energies -1310.974024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9047 0.6041 1.4863 5.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5498 -130.8766 -125.1569 7.1490 10.7522 -2.6882

Report data Creative Commons License
This HTML file Creative Commons License