GENERAL INFO

Title: 000245207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O3
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: -677.318050845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9078 -1.2915 0.4674 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6843 -80.0955 -74.1209 11.3140 -4.1364 1.3342

JOB |

Energies

Energy Value Units
SCF Done: -677.318062830 Eh
Zero-point correction 0.153153 Eh
Thermal correction to Energy 0.165776 Eh
Thermal correction to Enthalpy 0.166720 Eh
Thermal correction to Gibbs Free Energy 0.113293 Eh
Sum of electronic and zero-point Energies -677.164910 Eh
Sum of electronic and thermal Energies -677.152287 Eh
Sum of electronic and thermal Enthalpies -677.151342 Eh
Sum of electronic and thermal Free Energies -677.204770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8364 1.4179 -0.0054 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4155 -81.0344 -73.9909 -11.5608 0.0124 -0.0032

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