GENERAL INFO

Title: 000252085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N8O2
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: -1013.54289700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 12.5179 -1.3520 12.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4480 -112.1458 -112.9083 0.0192 0.0696 -18.4220

JOB |

Energies

Energy Value Units
SCF Done: -1013.54290855 Eh
Zero-point correction 0.240644 Eh
Thermal correction to Energy 0.260673 Eh
Thermal correction to Enthalpy 0.261617 Eh
Thermal correction to Gibbs Free Energy 0.188785 Eh
Sum of electronic and zero-point Energies -1013.302265 Eh
Sum of electronic and thermal Energies -1013.282236 Eh
Sum of electronic and thermal Enthalpies -1013.281292 Eh
Sum of electronic and thermal Free Energies -1013.354124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 11.6611 4.7483 12.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4566 -100.3816 -129.9365 -0.0058 0.0521 -12.7374

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