GENERAL INFO

Title: 000067172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1661.96583498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6612 0.4325 6.8063 6.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5970 -177.2131 -185.6117 -0.0576 -16.2486 20.0355

JOB |

Energies

Energy Value Units
SCF Done: -1661.96582889 Eh
Zero-point correction 0.389625 Eh
Thermal correction to Energy 0.418248 Eh
Thermal correction to Enthalpy 0.419192 Eh
Thermal correction to Gibbs Free Energy 0.331499 Eh
Sum of electronic and zero-point Energies -1661.576204 Eh
Sum of electronic and thermal Energies -1661.547581 Eh
Sum of electronic and thermal Enthalpies -1661.546637 Eh
Sum of electronic and thermal Free Energies -1661.634330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8912 -0.5678 6.7696 6.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0429 -183.8562 -177.9566 -2.7413 -12.3178 22.1026

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