GENERAL INFO

Title: 000081908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 11 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: -2171.86253480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3173 12.2452 1.1623 12.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2196 -180.4277 -180.7494 -36.1712 53.1272 15.0650

JOB |

Energies

Energy Value Units
SCF Done: -2171.86257423 Eh
Zero-point correction 0.290015 Eh
Thermal correction to Energy 0.318918 Eh
Thermal correction to Enthalpy 0.319862 Eh
Thermal correction to Gibbs Free Energy 0.228633 Eh
Sum of electronic and zero-point Energies -2171.572560 Eh
Sum of electronic and thermal Energies -2171.543656 Eh
Sum of electronic and thermal Enthalpies -2171.542712 Eh
Sum of electronic and thermal Free Energies -2171.633941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3570 11.9899 -1.2828 12.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0629 -172.0713 -177.8119 39.4659 53.1473 -10.0586

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