GENERAL INFO

Title: 000151837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 5 O 6 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: -1530.45867260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3678 3.8317 -2.5270 4.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4305 -155.6078 -152.7054 15.9288 22.4874 5.1426

JOB |

Energies

Energy Value Units
SCF Done: -1530.45866453 Eh
Zero-point correction 0.271642 Eh
Thermal correction to Energy 0.293359 Eh
Thermal correction to Enthalpy 0.294303 Eh
Thermal correction to Gibbs Free Energy 0.218691 Eh
Sum of electronic and zero-point Energies -1530.187023 Eh
Sum of electronic and thermal Energies -1530.165306 Eh
Sum of electronic and thermal Enthalpies -1530.164362 Eh
Sum of electronic and thermal Free Energies -1530.239974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3978 3.7374 2.6603 4.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5022 -154.6327 -152.7955 -18.4325 20.9889 -5.2991

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