GENERAL INFO

Title: 000116634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -1325.23690910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2131 -0.8532 0.8188 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2268 -149.3828 -144.5136 -13.9579 3.0527 5.1715

JOB |

Energies

Energy Value Units
SCF Done: -1325.23687664 Eh
Zero-point correction 0.431501 Eh
Thermal correction to Energy 0.459513 Eh
Thermal correction to Enthalpy 0.460457 Eh
Thermal correction to Gibbs Free Energy 0.365164 Eh
Sum of electronic and zero-point Energies -1324.805376 Eh
Sum of electronic and thermal Energies -1324.777363 Eh
Sum of electronic and thermal Enthalpies -1324.776419 Eh
Sum of electronic and thermal Free Energies -1324.871713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2485 1.0801 0.3804 1.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5885 -151.4520 -141.1623 -13.4223 2.8435 -1.7633

Report data Creative Commons License
This HTML file Creative Commons License