GENERAL INFO

Title: 000117822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 3
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: -814.748968613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1771 -2.3966 1.1417 6.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9288 -99.3183 -99.2392 -11.2360 8.6552 -0.3827

JOB |

Energies

Energy Value Units
SCF Done: -814.748949109 Eh
Zero-point correction 0.211396 Eh
Thermal correction to Energy 0.226541 Eh
Thermal correction to Enthalpy 0.227485 Eh
Thermal correction to Gibbs Free Energy 0.167689 Eh
Sum of electronic and zero-point Energies -814.537554 Eh
Sum of electronic and thermal Energies -814.522408 Eh
Sum of electronic and thermal Enthalpies -814.521464 Eh
Sum of electronic and thermal Free Energies -814.581260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3834 2.0881 -0.3153 6.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4895 -96.8788 -99.6762 -14.8171 1.9806 -0.3786

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