GENERAL INFO

Title: 000122664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 13 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: -2663.95981048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0482 16.5287 6.3872 17.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9758 -179.3786 -219.0205 -24.6314 4.9797 -4.6831

JOB |

Energies

Energy Value Units
SCF Done: -2663.95985575 Eh
Zero-point correction 0.312192 Eh
Thermal correction to Energy 0.343887 Eh
Thermal correction to Enthalpy 0.344831 Eh
Thermal correction to Gibbs Free Energy 0.249725 Eh
Sum of electronic and zero-point Energies -2663.647664 Eh
Sum of electronic and thermal Energies -2663.615969 Eh
Sum of electronic and thermal Enthalpies -2663.615025 Eh
Sum of electronic and thermal Free Energies -2663.710131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4308 -10.4712 0.5130 17.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0954 -226.1321 -207.4811 -26.4110 -22.6460 11.7349

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