GENERAL INFO

Title: 000197373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 8 S 1
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: -1289.71108255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9488 -3.0894 2.4874 6.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3870 -108.1359 -102.7661 10.5694 0.5032 3.6219

JOB |

Energies

Energy Value Units
SCF Done: -1289.71110409 Eh
Zero-point correction 0.210274 Eh
Thermal correction to Energy 0.228999 Eh
Thermal correction to Enthalpy 0.229943 Eh
Thermal correction to Gibbs Free Energy 0.162656 Eh
Sum of electronic and zero-point Energies -1289.500830 Eh
Sum of electronic and thermal Energies -1289.482106 Eh
Sum of electronic and thermal Enthalpies -1289.481161 Eh
Sum of electronic and thermal Free Energies -1289.548448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9879 2.8842 2.6505 6.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9304 -106.6402 -102.8093 8.6842 0.1674 -3.7369

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