GENERAL INFO

Title: 000288465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O2S
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: -1436.69229484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5324 -0.6759 0.4194 1.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6787 -148.2000 -152.9442 -0.6244 2.0129 9.2066

JOB |

Energies

Energy Value Units
SCF Done: -1436.69221642 Eh
Zero-point correction 0.383371 Eh
Thermal correction to Energy 0.407853 Eh
Thermal correction to Enthalpy 0.408797 Eh
Thermal correction to Gibbs Free Energy 0.324868 Eh
Sum of electronic and zero-point Energies -1436.308845 Eh
Sum of electronic and thermal Energies -1436.284364 Eh
Sum of electronic and thermal Enthalpies -1436.283419 Eh
Sum of electronic and thermal Free Energies -1436.367348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6115 0.3579 0.4997 1.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3139 -147.3399 -154.0592 -1.0357 -0.4500 -9.0753

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