GENERAL INFO

Title: 000124171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 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: -1529.53503100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7770 -1.2804 -5.3262 15.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0414 -121.2182 -133.3384 -8.4215 13.0285 8.0601

JOB |

Energies

Energy Value Units
SCF Done: -1529.53502504 Eh
Zero-point correction 0.266132 Eh
Thermal correction to Energy 0.288094 Eh
Thermal correction to Enthalpy 0.289038 Eh
Thermal correction to Gibbs Free Energy 0.215142 Eh
Sum of electronic and zero-point Energies -1529.268893 Eh
Sum of electronic and thermal Energies -1529.246931 Eh
Sum of electronic and thermal Enthalpies -1529.245987 Eh
Sum of electronic and thermal Free Energies -1529.319884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7242 5.3391 -1.7472 15.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4206 -116.0900 -134.8913 7.2773 -9.8451 1.9793

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