GENERAL INFO

Title: 000132476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 O 9 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: -1761.45411932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9868 -2.2786 5.6202 8.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2585 -156.6611 -172.1798 4.3833 -15.0458 1.3450

JOB |

Energies

Energy Value Units
SCF Done: -1761.45416284 Eh
Zero-point correction 0.338868 Eh
Thermal correction to Energy 0.369780 Eh
Thermal correction to Enthalpy 0.370725 Eh
Thermal correction to Gibbs Free Energy 0.269511 Eh
Sum of electronic and zero-point Energies -1761.115295 Eh
Sum of electronic and thermal Energies -1761.084382 Eh
Sum of electronic and thermal Enthalpies -1761.083438 Eh
Sum of electronic and thermal Free Energies -1761.184652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0706 4.0884 4.3649 8.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8833 -158.6393 -168.9137 9.4358 9.8566 -6.2864

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