GENERAL INFO

Title: 000165388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1532.39238058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3647 -2.4865 0.6658 7.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9159 -122.8930 -138.8322 14.3964 13.8599 -8.9672

JOB |

Energies

Energy Value Units
SCF Done: -1532.39228040 Eh
Zero-point correction 0.256137 Eh
Thermal correction to Energy 0.278208 Eh
Thermal correction to Enthalpy 0.279152 Eh
Thermal correction to Gibbs Free Energy 0.203095 Eh
Sum of electronic and zero-point Energies -1532.136143 Eh
Sum of electronic and thermal Energies -1532.114072 Eh
Sum of electronic and thermal Enthalpies -1532.113128 Eh
Sum of electronic and thermal Free Energies -1532.189186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2430 2.8353 0.5967 7.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4758 -122.3396 -139.6049 15.0533 -14.6304 7.9516

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