GENERAL INFO

Title: 000283237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H22O2S
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: -1588.74385100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8010 3.8393 -2.8555 5.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6032 -170.3501 -179.9253 -12.0755 4.1190 9.6493

JOB |

Energies

Energy Value Units
SCF Done: -1588.74382443 Eh
Zero-point correction 0.403851 Eh
Thermal correction to Energy 0.430635 Eh
Thermal correction to Enthalpy 0.431579 Eh
Thermal correction to Gibbs Free Energy 0.343480 Eh
Sum of electronic and zero-point Energies -1588.339973 Eh
Sum of electronic and thermal Energies -1588.313189 Eh
Sum of electronic and thermal Enthalpies -1588.312245 Eh
Sum of electronic and thermal Free Energies -1588.400345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2374 4.2558 -2.7616 5.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0744 -172.5542 -179.6692 -9.3138 2.5697 9.8211

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