GENERAL INFO

Title: 000150984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 4 O 14 P 3
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: -2607.64353783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7795 1.2325 -0.4872 6.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4869 -152.3325 -183.7070 7.8367 -13.7442 0.3534

JOB |

Energies

Energy Value Units
SCF Done: -2607.64348394 Eh
Zero-point correction 0.284096 Eh
Thermal correction to Energy 0.316475 Eh
Thermal correction to Enthalpy 0.317419 Eh
Thermal correction to Gibbs Free Energy 0.218432 Eh
Sum of electronic and zero-point Energies -2607.359388 Eh
Sum of electronic and thermal Energies -2607.327009 Eh
Sum of electronic and thermal Enthalpies -2607.326065 Eh
Sum of electronic and thermal Free Energies -2607.425052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7946 -1.2432 -0.0274 6.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6083 -157.9421 -181.9478 23.3557 -10.2236 -0.1561

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