GENERAL INFO

Title: 000225059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O3
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: -890.814949284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1053 -4.1540 -0.0009 5.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9378 -112.0432 -110.9827 -0.9043 0.0096 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -890.814949199 Eh
Zero-point correction 0.222199 Eh
Thermal correction to Energy 0.238451 Eh
Thermal correction to Enthalpy 0.239395 Eh
Thermal correction to Gibbs Free Energy 0.177823 Eh
Sum of electronic and zero-point Energies -890.592750 Eh
Sum of electronic and thermal Energies -890.576499 Eh
Sum of electronic and thermal Enthalpies -890.575554 Eh
Sum of electronic and thermal Free Energies -890.637127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1026 4.1559 -0.0009 5.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2453 -112.3956 -110.9827 -1.2445 -0.0097 -0.0058

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