GENERAL INFO

Title: 000278408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N6O2
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: -866.080306227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7306 -1.5926 -1.3100 3.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8189 -107.1774 -105.2830 -17.1725 -4.5588 1.5351

JOB |

Energies

Energy Value Units
SCF Done: -866.080270882 Eh
Zero-point correction 0.229176 Eh
Thermal correction to Energy 0.244478 Eh
Thermal correction to Enthalpy 0.245422 Eh
Thermal correction to Gibbs Free Energy 0.185478 Eh
Sum of electronic and zero-point Energies -865.851095 Eh
Sum of electronic and thermal Energies -865.835793 Eh
Sum of electronic and thermal Enthalpies -865.834849 Eh
Sum of electronic and thermal Free Energies -865.894793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7839 0.4419 1.9401 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6602 -108.1994 -105.0672 10.4619 13.2934 -0.9470

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