GENERAL INFO

Title: 000006132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 11 P 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: -2024.46605191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3438 -2.2166 -1.8877 3.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5757 -138.2886 -172.6195 -27.0352 10.3709 -5.0621

JOB |

Energies

Energy Value Units
SCF Done: -2024.46592904 Eh
Zero-point correction 0.274588 Eh
Thermal correction to Energy 0.300957 Eh
Thermal correction to Enthalpy 0.301901 Eh
Thermal correction to Gibbs Free Energy 0.214895 Eh
Sum of electronic and zero-point Energies -2024.191341 Eh
Sum of electronic and thermal Energies -2024.164972 Eh
Sum of electronic and thermal Enthalpies -2024.164028 Eh
Sum of electronic and thermal Free Energies -2024.251034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8542 2.6297 1.9003 3.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0849 -147.1674 -169.6855 32.6954 -10.7889 -9.1581

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