GENERAL INFO

Title: 000268865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164100
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: -1037.44536486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0878 -2.5798 2.7040 13.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0140 -112.7415 -111.4834 -9.5400 -9.8448 18.6744

JOB |

Energies

Energy Value Units
SCF Done: -1037.44539404 Eh
Zero-point correction 0.247158 Eh
Thermal correction to Energy 0.265327 Eh
Thermal correction to Enthalpy 0.266271 Eh
Thermal correction to Gibbs Free Energy 0.201111 Eh
Sum of electronic and zero-point Energies -1037.198236 Eh
Sum of electronic and thermal Energies -1037.180067 Eh
Sum of electronic and thermal Enthalpies -1037.179123 Eh
Sum of electronic and thermal Free Energies -1037.244283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2808 -1.0820 -2.7752 13.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5121 -92.2485 -130.0042 6.1606 2.6278 6.3441

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