GENERAL INFO

Title: 000162501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 3 O 7 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: -1421.38074452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8976 4.0477 -5.1516 8.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7421 -121.4571 -135.5379 -1.1669 17.5691 1.5505

JOB |

Energies

Energy Value Units
SCF Done: -1421.38076874 Eh
Zero-point correction 0.276625 Eh
Thermal correction to Energy 0.299010 Eh
Thermal correction to Enthalpy 0.299954 Eh
Thermal correction to Gibbs Free Energy 0.223561 Eh
Sum of electronic and zero-point Energies -1421.104144 Eh
Sum of electronic and thermal Energies -1421.081759 Eh
Sum of electronic and thermal Enthalpies -1421.080815 Eh
Sum of electronic and thermal Free Energies -1421.157208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7237 4.1966 5.2282 8.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2064 -120.7563 -136.0872 -0.4745 15.1832 -0.9859

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