GENERAL INFO

Title: 000265515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O3
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: -808.653919453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1235 2.6675 2.4235 13.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0858 -89.4174 -88.5609 4.2958 -0.4788 -2.5709

JOB |

Energies

Energy Value Units
SCF Done: -808.653944747 Eh
Zero-point correction 0.180894 Eh
Thermal correction to Energy 0.195285 Eh
Thermal correction to Enthalpy 0.196229 Eh
Thermal correction to Gibbs Free Energy 0.138158 Eh
Sum of electronic and zero-point Energies -808.473051 Eh
Sum of electronic and thermal Energies -808.458660 Eh
Sum of electronic and thermal Enthalpies -808.457716 Eh
Sum of electronic and thermal Free Energies -808.515786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3727 -0.1125 -2.5255 13.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3637 -86.3796 -91.7450 -2.1613 -2.7763 -0.8681

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