GENERAL INFO

Title: 000008293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 1 O 5 P 1 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: -1878.96435531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7664 -0.0470 -3.1550 5.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9083 -108.8015 -135.1428 1.9944 18.5222 3.2613

JOB |

Energies

Energy Value Units
SCF Done: -1878.96428412 Eh
Zero-point correction 0.200258 Eh
Thermal correction to Energy 0.221235 Eh
Thermal correction to Enthalpy 0.222179 Eh
Thermal correction to Gibbs Free Energy 0.146914 Eh
Sum of electronic and zero-point Energies -1878.764027 Eh
Sum of electronic and thermal Energies -1878.743049 Eh
Sum of electronic and thermal Enthalpies -1878.742105 Eh
Sum of electronic and thermal Free Energies -1878.817370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6370 0.0766 -3.3412 5.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5853 -108.8625 -135.9598 2.2550 -17.5791 -3.0024

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