GENERAL INFO

Title: 000193269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 3 O 7 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: -1380.90333033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3579 -8.6899 -1.7022 9.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3474 -126.3335 -133.4492 9.2812 -3.2129 -1.1257

JOB |

Energies

Energy Value Units
SCF Done: -1380.90336192 Eh
Zero-point correction 0.228871 Eh
Thermal correction to Energy 0.247312 Eh
Thermal correction to Enthalpy 0.248256 Eh
Thermal correction to Gibbs Free Energy 0.181464 Eh
Sum of electronic and zero-point Energies -1380.674491 Eh
Sum of electronic and thermal Energies -1380.656050 Eh
Sum of electronic and thermal Enthalpies -1380.655106 Eh
Sum of electronic and thermal Free Energies -1380.721898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3988 -8.6186 1.9631 9.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4740 -128.4453 -132.0283 9.4039 -7.6983 -1.4724

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