GENERAL INFO

Title: 000215929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127121
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: -890.728957408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3009 -2.6723 -0.3656 3.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3956 -126.2772 -109.2086 -17.1895 -11.6873 -5.1334

JOB |

Energies

Energy Value Units
SCF Done: -890.728973177 Eh
Zero-point correction 0.221495 Eh
Thermal correction to Energy 0.237604 Eh
Thermal correction to Enthalpy 0.238548 Eh
Thermal correction to Gibbs Free Energy 0.176255 Eh
Sum of electronic and zero-point Energies -890.507479 Eh
Sum of electronic and thermal Energies -890.491369 Eh
Sum of electronic and thermal Enthalpies -890.490425 Eh
Sum of electronic and thermal Free Energies -890.552719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7228 2.2683 -0.0941 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0313 -117.0369 -108.9138 -21.0977 9.4371 2.0938

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