GENERAL INFO

Title: 000216456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11N5O
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: -1002.04397146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0117 0.4932 -0.0669 1.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6851 -129.6182 -133.2547 30.7651 -6.4482 -3.7490

JOB |

Energies

Energy Value Units
SCF Done: -1002.04395130 Eh
Zero-point correction 0.247262 Eh
Thermal correction to Energy 0.264582 Eh
Thermal correction to Enthalpy 0.265527 Eh
Thermal correction to Gibbs Free Energy 0.199126 Eh
Sum of electronic and zero-point Energies -1001.796690 Eh
Sum of electronic and thermal Energies -1001.779369 Eh
Sum of electronic and thermal Enthalpies -1001.778425 Eh
Sum of electronic and thermal Free Energies -1001.844826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0249 -0.4692 0.0306 1.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9825 -130.1317 -134.4783 30.8873 0.6777 2.6137

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