GENERAL INFO

Title: 000178392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1326.18776690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1306 -3.8229 -1.1847 5.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5852 -148.5490 -146.2708 -7.9963 -8.5380 -4.1636

JOB |

Energies

Energy Value Units
SCF Done: -1326.18773168 Eh
Zero-point correction 0.442441 Eh
Thermal correction to Energy 0.469642 Eh
Thermal correction to Enthalpy 0.470586 Eh
Thermal correction to Gibbs Free Energy 0.384289 Eh
Sum of electronic and zero-point Energies -1325.745291 Eh
Sum of electronic and thermal Energies -1325.718090 Eh
Sum of electronic and thermal Enthalpies -1325.717146 Eh
Sum of electronic and thermal Free Energies -1325.803443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4955 3.3571 1.2649 5.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3496 -146.2884 -146.5608 7.8013 8.9788 -3.3165

Report data Creative Commons License
This HTML file Creative Commons License