GENERAL INFO

Title: 000277666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N5O2
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: -1231.71541001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2120 3.3311 -2.9514 4.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3082 -160.4352 -168.8868 -2.9730 1.3794 -2.2807

JOB |

Energies

Energy Value Units
SCF Done: -1231.71537093 Eh
Zero-point correction 0.317126 Eh
Thermal correction to Energy 0.339301 Eh
Thermal correction to Enthalpy 0.340245 Eh
Thermal correction to Gibbs Free Energy 0.261121 Eh
Sum of electronic and zero-point Energies -1231.398244 Eh
Sum of electronic and thermal Energies -1231.376070 Eh
Sum of electronic and thermal Enthalpies -1231.375126 Eh
Sum of electronic and thermal Free Energies -1231.454250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3349 -4.3710 0.3743 4.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4805 -160.0052 -168.0200 4.4711 -1.2726 2.4515

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