GENERAL INFO

Title: 000279458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O3
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: -754.521562968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4267 -1.9014 -0.0106 7.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5365 -82.6237 -87.0262 -27.1704 0.0363 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -754.521557107 Eh
Zero-point correction 0.187272 Eh
Thermal correction to Energy 0.201314 Eh
Thermal correction to Enthalpy 0.202258 Eh
Thermal correction to Gibbs Free Energy 0.145460 Eh
Sum of electronic and zero-point Energies -754.334285 Eh
Sum of electronic and thermal Energies -754.320243 Eh
Sum of electronic and thermal Enthalpies -754.319299 Eh
Sum of electronic and thermal Free Energies -754.376097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4600 -1.7672 0.0106 7.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6145 -83.7251 -87.0264 26.9014 0.0351 -0.0148

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