GENERAL INFO

Title: 000208042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -715.394561239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9649 -3.6698 1.8028 5.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1518 -81.4479 -85.3151 8.4069 7.0088 0.9842

JOB |

Energies

Energy Value Units
SCF Done: -715.394551443 Eh
Zero-point correction 0.162497 Eh
Thermal correction to Energy 0.174193 Eh
Thermal correction to Enthalpy 0.175137 Eh
Thermal correction to Gibbs Free Energy 0.124205 Eh
Sum of electronic and zero-point Energies -715.232055 Eh
Sum of electronic and thermal Energies -715.220358 Eh
Sum of electronic and thermal Enthalpies -715.219414 Eh
Sum of electronic and thermal Free Energies -715.270347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9464 -3.7290 -1.7090 5.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7228 -81.3838 -85.1128 -8.6629 6.9517 -1.0947

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