GENERAL INFO

Title: 000106530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -1246.88781967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2061 0.4298 1.2782 1.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5051 -123.9504 -130.3296 -7.7765 -4.7395 -2.4360

JOB |

Energies

Energy Value Units
SCF Done: -1246.88781949 Eh
Zero-point correction 0.378356 Eh
Thermal correction to Energy 0.402746 Eh
Thermal correction to Enthalpy 0.403690 Eh
Thermal correction to Gibbs Free Energy 0.320696 Eh
Sum of electronic and zero-point Energies -1246.509464 Eh
Sum of electronic and thermal Energies -1246.485073 Eh
Sum of electronic and thermal Enthalpies -1246.484129 Eh
Sum of electronic and thermal Free Energies -1246.567123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9636 0.9640 -1.1897 1.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3871 -127.9674 -129.1615 1.2211 -2.2995 4.1091

Report data Creative Commons License
This HTML file Creative Commons License