GENERAL INFO

Title: 000215950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127100
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: -890.725180320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1393 -2.7882 0.4381 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7831 -103.3106 -110.8550 11.5976 -0.9229 0.8741

JOB |

Energies

Energy Value Units
SCF Done: -890.725178905 Eh
Zero-point correction 0.221494 Eh
Thermal correction to Energy 0.237747 Eh
Thermal correction to Enthalpy 0.238691 Eh
Thermal correction to Gibbs Free Energy 0.175656 Eh
Sum of electronic and zero-point Energies -890.503685 Eh
Sum of electronic and thermal Energies -890.487432 Eh
Sum of electronic and thermal Enthalpies -890.486488 Eh
Sum of electronic and thermal Free Energies -890.549522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 2.7780 0.5154 3.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7352 -103.4333 -110.8945 11.5452 0.9639 -0.6656

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