GENERAL INFO

Title: 000247506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O6
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: -1034.10267306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8564 -0.9390 0.9093 2.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0779 -106.9898 -119.7531 0.6524 4.6357 7.8666

JOB |

Energies

Energy Value Units
SCF Done: -1034.10266238 Eh
Zero-point correction 0.192966 Eh
Thermal correction to Energy 0.210457 Eh
Thermal correction to Enthalpy 0.211401 Eh
Thermal correction to Gibbs Free Energy 0.144768 Eh
Sum of electronic and zero-point Energies -1033.909696 Eh
Sum of electronic and thermal Energies -1033.892206 Eh
Sum of electronic and thermal Enthalpies -1033.891262 Eh
Sum of electronic and thermal Free Energies -1033.957895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9516 0.8083 0.8330 2.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9356 -106.6303 -119.3334 -0.9536 -6.7011 -7.1901

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