GENERAL INFO

Title: 000218475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O2S
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: -1474.74304708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.7344 -0.0005 3.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0171 -143.8379 -154.7312 0.0021 15.2362 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1474.74302307 Eh
Zero-point correction 0.391095 Eh
Thermal correction to Energy 0.414852 Eh
Thermal correction to Enthalpy 0.415796 Eh
Thermal correction to Gibbs Free Energy 0.332146 Eh
Sum of electronic and zero-point Energies -1474.351928 Eh
Sum of electronic and thermal Energies -1474.328172 Eh
Sum of electronic and thermal Enthalpies -1474.327227 Eh
Sum of electronic and thermal Free Energies -1474.410877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.7345 -0.0002 3.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7879 -145.0855 -154.9616 0.0009 15.2440 -0.0001

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