GENERAL INFO

Title: 000276017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O4
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: -851.668056672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4992 -0.6777 -0.0008 5.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4378 -98.3124 -99.0319 -23.7908 0.0060 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -851.668056134 Eh
Zero-point correction 0.206235 Eh
Thermal correction to Energy 0.221738 Eh
Thermal correction to Enthalpy 0.222683 Eh
Thermal correction to Gibbs Free Energy 0.161477 Eh
Sum of electronic and zero-point Energies -851.461821 Eh
Sum of electronic and thermal Energies -851.446318 Eh
Sum of electronic and thermal Enthalpies -851.445374 Eh
Sum of electronic and thermal Free Energies -851.506579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5024 -0.6516 0.0003 5.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0461 -98.5905 -99.0319 23.4982 0.0008 0.0004

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