GENERAL INFO

Title: 000250426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O5
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: -1036.18757228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3803 -0.9507 -1.8133 6.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0350 -46.0212 -120.9426 -8.9458 2.0200 0.8112

JOB |

Energies

Energy Value Units
SCF Done: -1036.18754801 Eh
Zero-point correction 0.220253 Eh
Thermal correction to Energy 0.240032 Eh
Thermal correction to Enthalpy 0.240976 Eh
Thermal correction to Gibbs Free Energy 0.168263 Eh
Sum of electronic and zero-point Energies -1035.967295 Eh
Sum of electronic and thermal Energies -1035.947516 Eh
Sum of electronic and thermal Enthalpies -1035.946572 Eh
Sum of electronic and thermal Free Energies -1036.019285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6114 -6.3669 -1.3282 6.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4292 -134.4002 -119.9469 1.2062 -4.8690 -0.3641

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