GENERAL INFO

Title: 000124170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 O 8 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: -1457.25763621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8575 -5.2845 2.7291 6.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9299 -124.5967 -131.8897 23.0979 14.2913 -7.8779

JOB |

Energies

Energy Value Units
SCF Done: -1457.25758570 Eh
Zero-point correction 0.252630 Eh
Thermal correction to Energy 0.274013 Eh
Thermal correction to Enthalpy 0.274957 Eh
Thermal correction to Gibbs Free Energy 0.198564 Eh
Sum of electronic and zero-point Energies -1457.004956 Eh
Sum of electronic and thermal Energies -1456.983573 Eh
Sum of electronic and thermal Enthalpies -1456.982629 Eh
Sum of electronic and thermal Free Energies -1457.059021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4374 -4.9991 2.5958 6.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3570 -120.5792 -133.2818 24.7462 13.7977 -6.0748

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