GENERAL INFO

Title: 000296775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O2S
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: -1625.74469758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0116 -2.7072 2.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2772 -168.7126 -179.5323 0.2245 -0.0013 -0.0420

JOB |

Energies

Energy Value Units
SCF Done: -1625.74472296 Eh
Zero-point correction 0.389027 Eh
Thermal correction to Energy 0.415373 Eh
Thermal correction to Enthalpy 0.416318 Eh
Thermal correction to Gibbs Free Energy 0.328789 Eh
Sum of electronic and zero-point Energies -1625.355696 Eh
Sum of electronic and thermal Energies -1625.329350 Eh
Sum of electronic and thermal Enthalpies -1625.328405 Eh
Sum of electronic and thermal Free Energies -1625.415933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0014 -2.7078 2.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2720 -168.7179 -180.2203 -0.0844 -0.0106 -0.0032

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