GENERAL INFO

Title: 000196471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 3 O 9 P 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: -1571.64930496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7347 -3.8537 4.8149 6.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0539 -142.2018 -137.7776 28.2080 13.4510 -6.9630

JOB |

Energies

Energy Value Units
SCF Done: -1571.64921509 Eh
Zero-point correction 0.284942 Eh
Thermal correction to Energy 0.308137 Eh
Thermal correction to Enthalpy 0.309082 Eh
Thermal correction to Gibbs Free Energy 0.232094 Eh
Sum of electronic and zero-point Energies -1571.364273 Eh
Sum of electronic and thermal Energies -1571.341078 Eh
Sum of electronic and thermal Enthalpies -1571.340133 Eh
Sum of electronic and thermal Free Energies -1571.417121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1804 -4.0907 4.4218 6.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5122 -146.8718 -139.4452 29.5518 13.6920 -6.2045

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