GENERAL INFO

Title: 000191531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 6 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: -1272.09322598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0214 3.5374 3.7368 5.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4612 -108.0078 -117.6779 -0.9022 7.4259 1.2058

JOB |

Energies

Energy Value Units
SCF Done: -1272.09322315 Eh
Zero-point correction 0.253661 Eh
Thermal correction to Energy 0.274627 Eh
Thermal correction to Enthalpy 0.275571 Eh
Thermal correction to Gibbs Free Energy 0.199581 Eh
Sum of electronic and zero-point Energies -1271.839562 Eh
Sum of electronic and thermal Energies -1271.818596 Eh
Sum of electronic and thermal Enthalpies -1271.817652 Eh
Sum of electronic and thermal Free Energies -1271.893642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0127 3.4325 -3.8379 5.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4212 -107.5205 -117.2093 0.9238 7.5203 -2.0043

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