GENERAL INFO

Title: 000025051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 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: -813.639075235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7271 -1.2067 4.6456 5.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6605 -91.4333 -93.5736 -7.8672 16.4107 10.5760

JOB |

Energies

Energy Value Units
SCF Done: -813.639127942 Eh
Zero-point correction 0.203228 Eh
Thermal correction to Energy 0.217187 Eh
Thermal correction to Enthalpy 0.218132 Eh
Thermal correction to Gibbs Free Energy 0.162012 Eh
Sum of electronic and zero-point Energies -813.435900 Eh
Sum of electronic and thermal Energies -813.421941 Eh
Sum of electronic and thermal Enthalpies -813.420996 Eh
Sum of electronic and thermal Free Energies -813.477116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7578 1.0528 4.6646 5.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0329 -90.9889 -94.4658 -8.3057 -16.5322 -11.4744

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