GENERAL INFO

Title: 000001190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 4 O 9 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: -1624.56422495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3509 2.3115 9.7944 11.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4399 -143.1367 -160.7788 13.6317 8.6233 2.9756

JOB |

Energies

Energy Value Units
SCF Done: -1624.56413053 Eh
Zero-point correction 0.257646 Eh
Thermal correction to Energy 0.280422 Eh
Thermal correction to Enthalpy 0.281366 Eh
Thermal correction to Gibbs Free Energy 0.204743 Eh
Sum of electronic and zero-point Energies -1624.306485 Eh
Sum of electronic and thermal Energies -1624.283709 Eh
Sum of electronic and thermal Enthalpies -1624.282765 Eh
Sum of electronic and thermal Free Energies -1624.359387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0098 8.6006 5.5530 11.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4356 -158.5077 -144.3064 1.3896 -14.2168 -2.5115

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