GENERAL INFO

Title: 000000200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 4 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: -1512.55229491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9336 -0.3865 3.1768 5.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9519 -136.5316 -138.5418 1.6777 18.1312 -2.4344

JOB |

Energies

Energy Value Units
SCF Done: -1512.55221363 Eh
Zero-point correction 0.270794 Eh
Thermal correction to Energy 0.292928 Eh
Thermal correction to Enthalpy 0.293873 Eh
Thermal correction to Gibbs Free Energy 0.218670 Eh
Sum of electronic and zero-point Energies -1512.281419 Eh
Sum of electronic and thermal Energies -1512.259285 Eh
Sum of electronic and thermal Enthalpies -1512.258341 Eh
Sum of electronic and thermal Free Energies -1512.333544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9411 0.1364 -3.1859 5.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9362 -137.2901 -137.0583 -4.5058 15.7298 1.9669

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