GENERAL INFO

Title: 000225212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134800
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: -847.989024407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8076 5.3073 2.2383 5.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4209 -100.9188 -100.2664 -3.4549 -2.2419 -3.1890

JOB |

Energies

Energy Value Units
SCF Done: -847.989002491 Eh
Zero-point correction 0.208644 Eh
Thermal correction to Energy 0.225369 Eh
Thermal correction to Enthalpy 0.226313 Eh
Thermal correction to Gibbs Free Energy 0.162762 Eh
Sum of electronic and zero-point Energies -847.780359 Eh
Sum of electronic and thermal Energies -847.763633 Eh
Sum of electronic and thermal Enthalpies -847.762689 Eh
Sum of electronic and thermal Free Energies -847.826240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5338 -5.6102 0.0290 5.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9279 -101.2521 -98.0455 4.4027 0.1868 -0.4970

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