GENERAL INFO

Title: 000272252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16O2S
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: -1432.93935084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1384 5.8718 0.0001 7.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5654 -173.2078 -155.2485 19.0423 -0.0007 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1432.93935166 Eh
Zero-point correction 0.315126 Eh
Thermal correction to Energy 0.335169 Eh
Thermal correction to Enthalpy 0.336113 Eh
Thermal correction to Gibbs Free Energy 0.265621 Eh
Sum of electronic and zero-point Energies -1432.624226 Eh
Sum of electronic and thermal Energies -1432.604182 Eh
Sum of electronic and thermal Enthalpies -1432.603238 Eh
Sum of electronic and thermal Free Energies -1432.673731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2471 5.7937 -0.0001 7.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6800 -169.9848 -155.2487 -18.4912 -0.0005 -0.0006

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