GENERAL INFO

Title: 000192813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -1948.11604858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2511 1.5246 -0.0871 9.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6449 -136.6093 -157.3337 34.2210 -7.8409 -0.6304

JOB |

Energies

Energy Value Units
SCF Done: -1948.11593654 Eh
Zero-point correction 0.250527 Eh
Thermal correction to Energy 0.274451 Eh
Thermal correction to Enthalpy 0.275395 Eh
Thermal correction to Gibbs Free Energy 0.196750 Eh
Sum of electronic and zero-point Energies -1947.865410 Eh
Sum of electronic and thermal Energies -1947.841485 Eh
Sum of electronic and thermal Enthalpies -1947.840541 Eh
Sum of electronic and thermal Free Energies -1947.919187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9619 -9.1688 -0.0269 9.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5791 -166.5059 -157.5781 30.5710 -4.5473 -16.8701

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