GENERAL INFO

Title: 000066993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 7 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: -1655.23449056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0726 -1.3286 5.2682 6.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7846 -158.9940 -163.9278 -16.3117 -9.3826 32.3859

JOB |

Energies

Energy Value Units
SCF Done: -1655.23450187 Eh
Zero-point correction 0.287871 Eh
Thermal correction to Energy 0.312226 Eh
Thermal correction to Enthalpy 0.313170 Eh
Thermal correction to Gibbs Free Energy 0.233793 Eh
Sum of electronic and zero-point Energies -1654.946631 Eh
Sum of electronic and thermal Energies -1654.922276 Eh
Sum of electronic and thermal Enthalpies -1654.921332 Eh
Sum of electronic and thermal Free Energies -1655.000709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6657 2.6148 5.4175 6.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4951 -145.9962 -160.3215 -18.8805 -4.0593 -31.3646

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