GENERAL INFO

Title: 000281096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N4O2
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: -1024.29061090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4709 0.7010 -0.0768 4.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8901 -114.6389 -140.4568 -7.8557 0.5687 -2.1099

JOB |

Energies

Energy Value Units
SCF Done: -1024.29059596 Eh
Zero-point correction 0.279070 Eh
Thermal correction to Energy 0.297469 Eh
Thermal correction to Enthalpy 0.298413 Eh
Thermal correction to Gibbs Free Energy 0.230336 Eh
Sum of electronic and zero-point Energies -1024.011526 Eh
Sum of electronic and thermal Energies -1023.993127 Eh
Sum of electronic and thermal Enthalpies -1023.992183 Eh
Sum of electronic and thermal Free Energies -1024.060260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4583 -0.7819 0.0184 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5058 -114.7129 -140.6275 -7.9309 -0.1205 0.0202

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