GENERAL INFO

Title: 000291169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O3
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: -869.964584118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3456 8.7204 1.1165 9.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4768 -105.8352 -101.7202 12.4413 0.4261 6.6020

JOB |

Energies

Energy Value Units
SCF Done: -869.964597539 Eh
Zero-point correction 0.227904 Eh
Thermal correction to Energy 0.244160 Eh
Thermal correction to Enthalpy 0.245104 Eh
Thermal correction to Gibbs Free Energy 0.183145 Eh
Sum of electronic and zero-point Energies -869.736694 Eh
Sum of electronic and thermal Energies -869.720438 Eh
Sum of electronic and thermal Enthalpies -869.719494 Eh
Sum of electronic and thermal Free Energies -869.781452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6358 8.9927 -0.8137 9.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8071 -107.6699 -101.9733 -10.2745 0.7258 -7.1576

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