GENERAL INFO

Title: 000066661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 2 S 1
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: -1403.43079979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0029 1.4603 1.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9926 -151.4871 -160.0195 -5.7534 0.0199 -0.0424

JOB |

Energies

Energy Value Units
SCF Done: -1403.43079244 Eh
Zero-point correction 0.461248 Eh
Thermal correction to Energy 0.489294 Eh
Thermal correction to Enthalpy 0.490238 Eh
Thermal correction to Gibbs Free Energy 0.402396 Eh
Sum of electronic and zero-point Energies -1402.969544 Eh
Sum of electronic and thermal Energies -1402.941499 Eh
Sum of electronic and thermal Enthalpies -1402.940555 Eh
Sum of electronic and thermal Free Energies -1403.028397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0059 -1.4603 1.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7304 -151.7490 -159.7720 5.8712 0.0341 0.0475

Report data Creative Commons License
This HTML file Creative Commons License