GENERAL INFO

Title: 000049969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 3 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: -1247.67755605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9228 0.2804 1.3407 4.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2060 -132.8211 -126.6696 1.5439 12.7002 -1.7914

JOB |

Energies

Energy Value Units
SCF Done: -1247.67755668 Eh
Zero-point correction 0.387688 Eh
Thermal correction to Energy 0.411711 Eh
Thermal correction to Enthalpy 0.412655 Eh
Thermal correction to Gibbs Free Energy 0.328463 Eh
Sum of electronic and zero-point Energies -1247.289869 Eh
Sum of electronic and thermal Energies -1247.265845 Eh
Sum of electronic and thermal Enthalpies -1247.264901 Eh
Sum of electronic and thermal Free Energies -1247.349094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8968 0.2645 1.4178 4.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1033 -132.6195 -127.3399 0.4780 12.9190 -1.8516

Report data Creative Commons License
This HTML file Creative Commons License