GENERAL INFO

Title: 000169087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2 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: -2133.50734856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0086 4.8266 4.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4715 -132.6960 -128.7223 -16.3230 -0.0280 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -2133.50732300 Eh
Zero-point correction 0.264516 Eh
Thermal correction to Energy 0.285934 Eh
Thermal correction to Enthalpy 0.286878 Eh
Thermal correction to Gibbs Free Energy 0.210577 Eh
Sum of electronic and zero-point Energies -2133.242807 Eh
Sum of electronic and thermal Energies -2133.221389 Eh
Sum of electronic and thermal Enthalpies -2133.220445 Eh
Sum of electronic and thermal Free Energies -2133.296746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -4.8263 -0.0012 4.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1700 -127.8843 -134.9994 0.0068 -13.0689 0.0040

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