GENERAL INFO

Title: 000088021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 3 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: -1047.98413424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2055 3.0792 0.0667 3.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9964 -90.5215 -97.5603 -11.8377 0.5408 4.9125

JOB |

Energies

Energy Value Units
SCF Done: -1047.98416966 Eh
Zero-point correction 0.184047 Eh
Thermal correction to Energy 0.198537 Eh
Thermal correction to Enthalpy 0.199482 Eh
Thermal correction to Gibbs Free Energy 0.141779 Eh
Sum of electronic and zero-point Energies -1047.800123 Eh
Sum of electronic and thermal Energies -1047.785632 Eh
Sum of electronic and thermal Enthalpies -1047.784688 Eh
Sum of electronic and thermal Free Energies -1047.842391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0944 3.0744 0.2533 3.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0011 -93.0808 -96.9556 -10.3563 1.0222 4.2316

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