GENERAL INFO

Title: 000194783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 6 O 9 P 2 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: -2553.36875312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4683 -1.0712 1.7886 2.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8066 -206.2050 -204.4319 2.6438 28.9951 -1.9294

JOB |

Energies

Energy Value Units
SCF Done: -2553.36879993 Eh
Zero-point correction 0.357594 Eh
Thermal correction to Energy 0.388752 Eh
Thermal correction to Enthalpy 0.389696 Eh
Thermal correction to Gibbs Free Energy 0.292018 Eh
Sum of electronic and zero-point Energies -2553.011206 Eh
Sum of electronic and thermal Energies -2552.980048 Eh
Sum of electronic and thermal Enthalpies -2552.979104 Eh
Sum of electronic and thermal Free Energies -2553.076782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4137 2.4456 0.5899 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9383 -222.1679 -204.4133 11.9353 -13.3450 3.7883

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