GENERAL INFO

Title: 000283996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22N2O6S4
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: -2507.48225319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0873 5.2991 0.7828 12.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8303 -146.4808 -159.8372 11.0403 -5.7702 -8.3841

JOB |

Energies

Energy Value Units
SCF Done: -2507.48220139 Eh
Zero-point correction 0.324859 Eh
Thermal correction to Energy 0.352962 Eh
Thermal correction to Enthalpy 0.353906 Eh
Thermal correction to Gibbs Free Energy 0.264011 Eh
Sum of electronic and zero-point Energies -2507.157342 Eh
Sum of electronic and thermal Energies -2507.129240 Eh
Sum of electronic and thermal Enthalpies -2507.128295 Eh
Sum of electronic and thermal Free Energies -2507.218191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8992 8.4067 -1.3282 12.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0194 -151.7323 -164.5544 -15.7414 -0.8834 -0.7348

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