GENERAL INFO

Title: 000000197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 10 P 2
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: -2096.76613822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0178 0.3968 2.6812 14.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5934 -184.4425 -170.4125 -0.3012 27.3235 -1.0539

JOB |

Energies

Energy Value Units
SCF Done: -2096.76624013 Eh
Zero-point correction 0.286090 Eh
Thermal correction to Energy 0.311883 Eh
Thermal correction to Enthalpy 0.312828 Eh
Thermal correction to Gibbs Free Energy 0.229661 Eh
Sum of electronic and zero-point Energies -2096.480150 Eh
Sum of electronic and thermal Energies -2096.454357 Eh
Sum of electronic and thermal Enthalpies -2096.453412 Eh
Sum of electronic and thermal Free Energies -2096.536579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6915 3.9549 0.8668 14.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3349 -178.4579 -180.4863 21.2630 11.5617 5.4640

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