GENERAL INFO

Title: 000243494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N4O2
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: -983.693453508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 2.0946 -1.2899 2.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9261 -139.9705 -120.9112 0.0015 -0.0048 5.4901

JOB |

Energies

Energy Value Units
SCF Done: -983.693424772 Eh
Zero-point correction 0.224394 Eh
Thermal correction to Energy 0.242346 Eh
Thermal correction to Enthalpy 0.243290 Eh
Thermal correction to Gibbs Free Energy 0.176785 Eh
Sum of electronic and zero-point Energies -983.469031 Eh
Sum of electronic and thermal Energies -983.451079 Eh
Sum of electronic and thermal Enthalpies -983.450134 Eh
Sum of electronic and thermal Free Energies -983.516640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.3347 0.7728 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9283 -133.6031 -126.7998 0.0007 0.0054 10.4269

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