GENERAL INFO

Title: 000163407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 9 S 3
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: -2161.74081859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9268 0.5176 7.9880 8.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6305 -138.9657 -135.7024 0.2986 0.6635 0.3409

JOB |

Energies

Energy Value Units
SCF Done: -2161.74097052 Eh
Zero-point correction 0.229421 Eh
Thermal correction to Energy 0.256325 Eh
Thermal correction to Enthalpy 0.257269 Eh
Thermal correction to Gibbs Free Energy 0.172527 Eh
Sum of electronic and zero-point Energies -2161.511549 Eh
Sum of electronic and thermal Energies -2161.484645 Eh
Sum of electronic and thermal Enthalpies -2161.483701 Eh
Sum of electronic and thermal Free Energies -2161.568443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 -0.0301 8.0575 8.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9288 -138.8084 -132.9439 0.2627 0.0780 -0.0044

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