GENERAL INFO

Title: 000292548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O4
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: -851.604379623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6171 -4.7005 2.2011 10.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1944 -105.9840 -99.1923 -10.7820 -1.7765 1.9889

JOB |

Energies

Energy Value Units
SCF Done: -851.604388967 Eh
Zero-point correction 0.209525 Eh
Thermal correction to Energy 0.224001 Eh
Thermal correction to Enthalpy 0.224945 Eh
Thermal correction to Gibbs Free Energy 0.167448 Eh
Sum of electronic and zero-point Energies -851.394864 Eh
Sum of electronic and thermal Energies -851.380388 Eh
Sum of electronic and thermal Enthalpies -851.379444 Eh
Sum of electronic and thermal Free Energies -851.436941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6502 -5.1134 0.4624 10.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2011 -105.6033 -98.9942 8.8926 -5.5991 2.2563

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