GENERAL INFO

Title: 000162502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101328
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: -1592.95889247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3757 -4.6892 0.1574 4.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.4576 -155.5802 -174.2510 7.5546 -20.1401 4.6824

JOB |

Energies

Energy Value Units
SCF Done: -1592.95883046 Eh
Zero-point correction 0.505636 Eh
Thermal correction to Energy 0.533439 Eh
Thermal correction to Enthalpy 0.534383 Eh
Thermal correction to Gibbs Free Energy 0.447658 Eh
Sum of electronic and zero-point Energies -1592.453194 Eh
Sum of electronic and thermal Energies -1592.425391 Eh
Sum of electronic and thermal Enthalpies -1592.424447 Eh
Sum of electronic and thermal Free Energies -1592.511173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4176 4.6731 0.3774 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.8581 -157.9392 -173.3019 -10.9151 19.8215 6.9922

Report data Creative Commons License
This HTML file Creative Commons License