GENERAL INFO

Title: 000223996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O5
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: -1037.48351269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8163 -2.7447 -3.0779 6.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4992 -134.0014 -128.2042 -8.5458 0.7769 3.7257

JOB |

Energies

Energy Value Units
SCF Done: -1037.48348825 Eh
Zero-point correction 0.247793 Eh
Thermal correction to Energy 0.265833 Eh
Thermal correction to Enthalpy 0.266777 Eh
Thermal correction to Gibbs Free Energy 0.201467 Eh
Sum of electronic and zero-point Energies -1037.235695 Eh
Sum of electronic and thermal Energies -1037.217655 Eh
Sum of electronic and thermal Enthalpies -1037.216711 Eh
Sum of electronic and thermal Free Energies -1037.282021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7822 -3.3432 2.4813 6.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5091 -133.3510 -128.9528 6.2541 1.8238 -5.0155

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