GENERAL INFO

Title: 000097094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63824
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: -966.130779572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0503 5.5973 -0.9038 14.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1726 -106.8187 -111.0392 9.4242 5.4101 1.3626

JOB |

Energies

Energy Value Units
SCF Done: -966.130771146 Eh
Zero-point correction 0.242451 Eh
Thermal correction to Energy 0.259302 Eh
Thermal correction to Enthalpy 0.260246 Eh
Thermal correction to Gibbs Free Energy 0.197098 Eh
Sum of electronic and zero-point Energies -965.888320 Eh
Sum of electronic and thermal Energies -965.871469 Eh
Sum of electronic and thermal Enthalpies -965.870525 Eh
Sum of electronic and thermal Free Energies -965.933673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1496 5.4079 -0.5482 14.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1755 -107.1019 -110.7676 8.8767 4.7047 1.5294

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