GENERAL INFO

Title: 000066535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 O 8 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: -1457.23890146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5569 -2.4292 7.8146 8.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5565 -128.9062 -132.4813 10.3335 -16.7028 0.1286

JOB |

Energies

Energy Value Units
SCF Done: -1457.23888604 Eh
Zero-point correction 0.251237 Eh
Thermal correction to Energy 0.273316 Eh
Thermal correction to Enthalpy 0.274260 Eh
Thermal correction to Gibbs Free Energy 0.198681 Eh
Sum of electronic and zero-point Energies -1456.987649 Eh
Sum of electronic and thermal Energies -1456.965570 Eh
Sum of electronic and thermal Enthalpies -1456.964626 Eh
Sum of electronic and thermal Free Energies -1457.040205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 2.6723 -7.7534 8.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4981 -129.6490 -135.6856 -9.5067 18.0330 1.1934

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