GENERAL INFO

Title: 000156138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 10 S 2
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: -1940.73969549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 0.1809 3.0089 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3291 -157.1856 -149.0732 -19.6939 1.8755 0.2467

JOB |

Energies

Energy Value Units
SCF Done: -1940.73967731 Eh
Zero-point correction 0.334226 Eh
Thermal correction to Energy 0.362700 Eh
Thermal correction to Enthalpy 0.363644 Eh
Thermal correction to Gibbs Free Energy 0.272877 Eh
Sum of electronic and zero-point Energies -1940.405452 Eh
Sum of electronic and thermal Energies -1940.376978 Eh
Sum of electronic and thermal Enthalpies -1940.376034 Eh
Sum of electronic and thermal Free Energies -1940.466801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 -3.0147 -0.0026 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9837 -151.0367 -156.5213 -0.1072 -20.6470 -0.0050

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