GENERAL INFO

Title: 000193784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1439.34250911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7622 3.3123 0.1330 5.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6599 -150.3891 -159.0468 -19.0343 1.2497 -1.0063

JOB |

Energies

Energy Value Units
SCF Done: -1439.34266362 Eh
Zero-point correction 0.458171 Eh
Thermal correction to Energy 0.482426 Eh
Thermal correction to Enthalpy 0.483370 Eh
Thermal correction to Gibbs Free Energy 0.405275 Eh
Sum of electronic and zero-point Energies -1438.884493 Eh
Sum of electronic and thermal Energies -1438.860238 Eh
Sum of electronic and thermal Enthalpies -1438.859294 Eh
Sum of electronic and thermal Free Energies -1438.937388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8157 -3.2339 -0.1108 5.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4371 -149.8303 -158.9164 -16.8780 -2.5530 1.5049

Report data Creative Commons License
This HTML file Creative Commons License