GENERAL INFO

Title: 000289648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O3
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: -847.941235650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7774 -1.1271 3.4397 16.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9931 -95.5693 -97.2810 -0.9079 3.2393 4.5008

JOB |

Energies

Energy Value Units
SCF Done: -847.941238555 Eh
Zero-point correction 0.211003 Eh
Thermal correction to Energy 0.225974 Eh
Thermal correction to Enthalpy 0.226918 Eh
Thermal correction to Gibbs Free Energy 0.167481 Eh
Sum of electronic and zero-point Energies -847.730235 Eh
Sum of electronic and thermal Energies -847.715265 Eh
Sum of electronic and thermal Enthalpies -847.714320 Eh
Sum of electronic and thermal Free Energies -847.773758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6600 1.8481 3.6591 16.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7179 -96.7677 -96.2861 0.0874 -5.7409 -4.2208

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