GENERAL INFO

Title: 000152330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 4 O 10 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: -1699.76187436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6389 7.8902 7.1364 10.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4411 -150.7966 -159.5687 -15.6286 -40.7806 4.4972

JOB |

Energies

Energy Value Units
SCF Done: -1699.76190788 Eh
Zero-point correction 0.264393 Eh
Thermal correction to Energy 0.287255 Eh
Thermal correction to Enthalpy 0.288200 Eh
Thermal correction to Gibbs Free Energy 0.212786 Eh
Sum of electronic and zero-point Energies -1699.497515 Eh
Sum of electronic and thermal Energies -1699.474652 Eh
Sum of electronic and thermal Enthalpies -1699.473708 Eh
Sum of electronic and thermal Free Energies -1699.549121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8500 9.7503 4.4812 10.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0657 -149.7682 -156.3075 39.0949 4.6705 -1.7996

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