GENERAL INFO

Title: 000004572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -2023.11755843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5420 6.1971 -2.2945 7.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9320 -142.3975 -169.4513 9.4279 6.3136 -6.6370

JOB |

Energies

Energy Value Units
SCF Done: -2023.11749405 Eh
Zero-point correction 0.250582 Eh
Thermal correction to Energy 0.276385 Eh
Thermal correction to Enthalpy 0.277330 Eh
Thermal correction to Gibbs Free Energy 0.193212 Eh
Sum of electronic and zero-point Energies -2022.866912 Eh
Sum of electronic and thermal Energies -2022.841109 Eh
Sum of electronic and thermal Enthalpies -2022.840164 Eh
Sum of electronic and thermal Free Energies -2022.924282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9221 5.9584 2.4689 7.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5752 -139.8420 -168.8252 -8.8824 6.4143 8.9155

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