GENERAL INFO

Title: 000109211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2 O 8 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: -1899.82736420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4338 -4.4965 0.1045 4.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0785 -139.2337 -154.2720 20.6694 -8.2015 4.2578

JOB |

Energies

Energy Value Units
SCF Done: -1899.82736084 Eh
Zero-point correction 0.338383 Eh
Thermal correction to Energy 0.365144 Eh
Thermal correction to Enthalpy 0.366088 Eh
Thermal correction to Gibbs Free Energy 0.277379 Eh
Sum of electronic and zero-point Energies -1899.488977 Eh
Sum of electronic and thermal Energies -1899.462217 Eh
Sum of electronic and thermal Enthalpies -1899.461273 Eh
Sum of electronic and thermal Free Energies -1899.549982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4012 0.3087 4.4901 4.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2032 -154.8318 -139.4902 -9.7614 -19.6091 -3.7213

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