GENERAL INFO

Title: 000022375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 4
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: -867.854322262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5607 1.6815 -1.1261 5.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4357 -97.3056 -91.7657 7.8561 4.5157 -0.7757

JOB |

Energies

Energy Value Units
SCF Done: -867.854313982 Eh
Zero-point correction 0.197372 Eh
Thermal correction to Energy 0.212461 Eh
Thermal correction to Enthalpy 0.213405 Eh
Thermal correction to Gibbs Free Energy 0.154011 Eh
Sum of electronic and zero-point Energies -867.656942 Eh
Sum of electronic and thermal Energies -867.641853 Eh
Sum of electronic and thermal Enthalpies -867.640909 Eh
Sum of electronic and thermal Free Energies -867.700303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7024 -0.9379 1.2733 5.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8382 -99.3788 -91.8030 -8.6409 -4.0780 -0.9903

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