GENERAL INFO

Title: 000220168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O4
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: -867.617005479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6752 -2.1574 -0.3139 8.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4856 -112.7780 -97.7059 6.2749 -0.0278 -0.1894

JOB |

Energies

Energy Value Units
SCF Done: -867.617004963 Eh
Zero-point correction 0.193725 Eh
Thermal correction to Energy 0.209541 Eh
Thermal correction to Enthalpy 0.210485 Eh
Thermal correction to Gibbs Free Energy 0.148938 Eh
Sum of electronic and zero-point Energies -867.423280 Eh
Sum of electronic and thermal Energies -867.407464 Eh
Sum of electronic and thermal Enthalpies -867.406519 Eh
Sum of electronic and thermal Free Energies -867.468067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7134 -1.9797 -0.4098 8.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7140 -112.9438 -97.7031 6.0700 0.0170 -0.2385

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