GENERAL INFO

Title: 000051249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 6 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: -1626.61326481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0886 0.7951 0.6816 2.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6300 -170.6872 -179.3715 11.5039 9.2663 7.2042

JOB |

Energies

Energy Value Units
SCF Done: -1626.61315211 Eh
Zero-point correction 0.445973 Eh
Thermal correction to Energy 0.474433 Eh
Thermal correction to Enthalpy 0.475377 Eh
Thermal correction to Gibbs Free Energy 0.382529 Eh
Sum of electronic and zero-point Energies -1626.167179 Eh
Sum of electronic and thermal Energies -1626.138719 Eh
Sum of electronic and thermal Enthalpies -1626.137775 Eh
Sum of electronic and thermal Free Energies -1626.230624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1956 0.4157 -0.6831 2.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4437 -172.4935 -173.9258 -9.5447 11.4491 -10.2249

Report data Creative Commons License
This HTML file Creative Commons License