GENERAL INFO

Title: 000104285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 S 4
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: -1828.63753944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0052 -0.2461 0.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4425 -96.5330 -94.6646 -2.5681 -0.0250 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -1828.63750700 Eh
Zero-point correction 0.190684 Eh
Thermal correction to Energy 0.206869 Eh
Thermal correction to Enthalpy 0.207813 Eh
Thermal correction to Gibbs Free Energy 0.141290 Eh
Sum of electronic and zero-point Energies -1828.446823 Eh
Sum of electronic and thermal Energies -1828.430638 Eh
Sum of electronic and thermal Enthalpies -1828.429694 Eh
Sum of electronic and thermal Free Energies -1828.496217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0026 0.2464 0.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7216 -96.2556 -94.7525 3.8556 -0.0034 0.0017

Report data Creative Commons License
This HTML file Creative Commons License