GENERAL INFO

Title: 000019141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 3
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: -699.275229972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6456 -3.7760 -2.0858 5.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1372 -59.6377 -81.4480 -7.1521 8.0711 -6.8122

JOB |

Energies

Energy Value Units
SCF Done: -699.275212163 Eh
Zero-point correction 0.170627 Eh
Thermal correction to Energy 0.183877 Eh
Thermal correction to Enthalpy 0.184821 Eh
Thermal correction to Gibbs Free Energy 0.130905 Eh
Sum of electronic and zero-point Energies -699.104586 Eh
Sum of electronic and thermal Energies -699.091335 Eh
Sum of electronic and thermal Enthalpies -699.090391 Eh
Sum of electronic and thermal Free Energies -699.144307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8335 3.3123 2.5703 5.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9397 -57.7361 -83.0496 5.2607 -5.8514 -5.0960

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