GENERAL INFO

Title: 000186607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 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: -754.543144421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2349 -4.2810 -0.2494 4.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0424 -97.1120 -83.7987 14.5190 -2.0781 6.0640

JOB |

Energies

Energy Value Units
SCF Done: -754.543121467 Eh
Zero-point correction 0.186647 Eh
Thermal correction to Energy 0.200209 Eh
Thermal correction to Enthalpy 0.201153 Eh
Thermal correction to Gibbs Free Energy 0.145924 Eh
Sum of electronic and zero-point Energies -754.356474 Eh
Sum of electronic and thermal Energies -754.342912 Eh
Sum of electronic and thermal Enthalpies -754.341968 Eh
Sum of electronic and thermal Free Energies -754.397198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7353 -3.9065 0.4185 4.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1556 -106.9848 -83.3723 -4.2075 1.4025 -5.9963

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