GENERAL INFO

Title: 000265655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18O3S
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: -1509.26884485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8988 5.8783 -0.3884 7.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1903 -175.6676 -164.3638 15.2778 -8.8916 9.8358

JOB |

Energies

Energy Value Units
SCF Done: -1509.26886403 Eh
Zero-point correction 0.342608 Eh
Thermal correction to Energy 0.364687 Eh
Thermal correction to Enthalpy 0.365631 Eh
Thermal correction to Gibbs Free Energy 0.290484 Eh
Sum of electronic and zero-point Energies -1508.926256 Eh
Sum of electronic and thermal Energies -1508.904177 Eh
Sum of electronic and thermal Enthalpies -1508.903233 Eh
Sum of electronic and thermal Free Energies -1508.978380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0330 5.7658 -0.6307 7.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4205 -175.5632 -161.4590 -16.2198 -5.9843 -6.8804

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