GENERAL INFO

Title: 000275828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20O4S
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: -1623.68278835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4877 -4.7674 1.8565 5.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8632 -197.9532 -167.0790 19.4567 -0.7754 -2.4910

JOB |

Energies

Energy Value Units
SCF Done: -1623.68272655 Eh
Zero-point correction 0.373191 Eh
Thermal correction to Energy 0.399071 Eh
Thermal correction to Enthalpy 0.400015 Eh
Thermal correction to Gibbs Free Energy 0.314586 Eh
Sum of electronic and zero-point Energies -1623.309536 Eh
Sum of electronic and thermal Energies -1623.283656 Eh
Sum of electronic and thermal Enthalpies -1623.282712 Eh
Sum of electronic and thermal Free Energies -1623.368140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2867 4.6092 2.2552 5.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7353 -195.8982 -166.9664 21.2345 2.1859 -0.0792

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