GENERAL INFO

Title: 000284409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H32O2S
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: -1480.53743991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0659 2.7782 4.8602 5.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8812 -170.8394 -180.1824 -4.7620 -2.9467 -7.7175

JOB |

Energies

Energy Value Units
SCF Done: -1480.53743264 Eh
Zero-point correction 0.495032 Eh
Thermal correction to Energy 0.525007 Eh
Thermal correction to Enthalpy 0.525951 Eh
Thermal correction to Gibbs Free Energy 0.431204 Eh
Sum of electronic and zero-point Energies -1480.042401 Eh
Sum of electronic and thermal Energies -1480.012425 Eh
Sum of electronic and thermal Enthalpies -1480.011481 Eh
Sum of electronic and thermal Free Energies -1480.106228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1502 -2.4709 4.9885 5.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4497 -169.6934 -180.3073 -5.2468 3.7114 6.8049

Report data Creative Commons License
This HTML file Creative Commons License