GENERAL INFO

Title: 000162324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 4 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: -1592.89258498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1495 -4.3267 -3.4567 5.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9537 -157.7995 -175.5894 13.4004 -21.9634 6.5819

JOB |

Energies

Energy Value Units
SCF Done: -1592.89256105 Eh
Zero-point correction 0.504623 Eh
Thermal correction to Energy 0.532021 Eh
Thermal correction to Enthalpy 0.532965 Eh
Thermal correction to Gibbs Free Energy 0.447817 Eh
Sum of electronic and zero-point Energies -1592.387938 Eh
Sum of electronic and thermal Energies -1592.360540 Eh
Sum of electronic and thermal Enthalpies -1592.359596 Eh
Sum of electronic and thermal Free Energies -1592.444744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0279 4.1154 3.7418 5.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9701 -159.1075 -175.1330 -12.7277 22.0545 6.9981

Report data Creative Commons License
This HTML file Creative Commons License