GENERAL INFO

Title: 000158137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1397.70809590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4815 5.5654 2.1530 7.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1228 -149.2455 -146.3871 -20.6861 -18.9494 -9.2104

JOB |

Energies

Energy Value Units
SCF Done: -1397.70805338 Eh
Zero-point correction 0.377103 Eh
Thermal correction to Energy 0.402699 Eh
Thermal correction to Enthalpy 0.403643 Eh
Thermal correction to Gibbs Free Energy 0.318601 Eh
Sum of electronic and zero-point Energies -1397.330950 Eh
Sum of electronic and thermal Energies -1397.305354 Eh
Sum of electronic and thermal Enthalpies -1397.304410 Eh
Sum of electronic and thermal Free Energies -1397.389452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3591 -0.9987 5.0974 7.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8407 -138.3556 -146.2317 13.3191 -20.2698 2.3908

Report data Creative Commons License
This HTML file Creative Commons License