GENERAL INFO

Title: 000176885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 5
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: -966.085167388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0532 -6.5264 -3.8038 8.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8762 -110.3987 -110.1773 -9.3658 5.2871 10.0227

JOB |

Energies

Energy Value Units
SCF Done: -966.085163246 Eh
Zero-point correction 0.238743 Eh
Thermal correction to Energy 0.256734 Eh
Thermal correction to Enthalpy 0.257678 Eh
Thermal correction to Gibbs Free Energy 0.193182 Eh
Sum of electronic and zero-point Energies -965.846420 Eh
Sum of electronic and thermal Energies -965.828429 Eh
Sum of electronic and thermal Enthalpies -965.827485 Eh
Sum of electronic and thermal Free Energies -965.891981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2486 6.5345 3.6235 8.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5242 -110.9054 -110.5711 8.8192 -5.5506 9.7877

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