GENERAL INFO

Title: 000005273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 5 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -698.032392078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7725 6.5143 -0.4412 6.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4037 -60.1751 -85.6961 -15.5010 -4.2468 2.4150

JOB |

Energies

Energy Value Units
SCF Done: -698.032369443 Eh
Zero-point correction 0.217573 Eh
Thermal correction to Energy 0.229967 Eh
Thermal correction to Enthalpy 0.230911 Eh
Thermal correction to Gibbs Free Energy 0.178219 Eh
Sum of electronic and zero-point Energies -697.814797 Eh
Sum of electronic and thermal Energies -697.802402 Eh
Sum of electronic and thermal Enthalpies -697.801458 Eh
Sum of electronic and thermal Free Energies -697.854150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6536 -5.7507 1.7643 6.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0513 -62.7706 -85.3512 16.2042 1.3057 -3.3589

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