GENERAL INFO

Title: 000209441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 3 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: -2053.88245957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2789 0.4000 2.6136 2.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1106 -119.7113 -103.6958 -6.6901 -5.8255 -2.2879

JOB |

Energies

Energy Value Units
SCF Done: -2053.88245146 Eh
Zero-point correction 0.195304 Eh
Thermal correction to Energy 0.213934 Eh
Thermal correction to Enthalpy 0.214878 Eh
Thermal correction to Gibbs Free Energy 0.145360 Eh
Sum of electronic and zero-point Energies -2053.687148 Eh
Sum of electronic and thermal Energies -2053.668517 Eh
Sum of electronic and thermal Enthalpies -2053.667573 Eh
Sum of electronic and thermal Free Energies -2053.737092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4256 -2.3190 -1.2276 2.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7280 -102.0263 -122.4072 -2.8281 -7.4086 3.3149

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