GENERAL INFO

Title: 000296487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O4
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: -889.832018477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7079 1.7559 0.0007 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1401 -87.5864 -105.3128 7.2941 0.0019 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -889.832016861 Eh
Zero-point correction 0.214172 Eh
Thermal correction to Energy 0.231046 Eh
Thermal correction to Enthalpy 0.231991 Eh
Thermal correction to Gibbs Free Energy 0.167777 Eh
Sum of electronic and zero-point Energies -889.617845 Eh
Sum of electronic and thermal Energies -889.600970 Eh
Sum of electronic and thermal Enthalpies -889.600026 Eh
Sum of electronic and thermal Free Energies -889.664240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7164 1.7428 -0.0007 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3077 -87.2242 -105.3128 -7.5380 0.0033 -0.0030

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