GENERAL INFO

Title: 000191426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 6 O 6 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: -1545.23105762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8085 -0.8342 -1.2504 1.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5825 -138.7074 -151.9420 4.0395 10.0808 -4.8051

JOB |

Energies

Energy Value Units
SCF Done: -1545.23105453 Eh
Zero-point correction 0.238249 Eh
Thermal correction to Energy 0.258941 Eh
Thermal correction to Enthalpy 0.259885 Eh
Thermal correction to Gibbs Free Energy 0.186777 Eh
Sum of electronic and zero-point Energies -1544.992805 Eh
Sum of electronic and thermal Energies -1544.972114 Eh
Sum of electronic and thermal Enthalpies -1544.971170 Eh
Sum of electronic and thermal Free Energies -1545.044278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9593 1.0428 -0.9498 1.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0178 -149.9172 -140.0216 -11.2159 2.9606 5.7023

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