GENERAL INFO

Title: 000131320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 4 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: -1352.53774709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9417 2.5784 -0.4984 7.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7567 -121.6820 -138.4607 -12.7243 9.6291 -1.8476

JOB |

Energies

Energy Value Units
SCF Done: -1352.53774950 Eh
Zero-point correction 0.245317 Eh
Thermal correction to Energy 0.263799 Eh
Thermal correction to Enthalpy 0.264744 Eh
Thermal correction to Gibbs Free Energy 0.197668 Eh
Sum of electronic and zero-point Energies -1352.292432 Eh
Sum of electronic and thermal Energies -1352.273950 Eh
Sum of electronic and thermal Enthalpies -1352.273006 Eh
Sum of electronic and thermal Free Energies -1352.340082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1681 1.8878 -0.3735 7.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1881 -118.6582 -138.9454 -8.3208 8.1722 -0.9321

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