GENERAL INFO

Title: 000147704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 5 O 1
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: -1042.45760661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3516 -3.7469 2.8379 5.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0926 -130.9260 -143.6020 20.6281 -11.4951 10.0583

JOB |

Energies

Energy Value Units
SCF Done: -1042.45760930 Eh
Zero-point correction 0.296919 Eh
Thermal correction to Energy 0.316478 Eh
Thermal correction to Enthalpy 0.317422 Eh
Thermal correction to Gibbs Free Energy 0.246235 Eh
Sum of electronic and zero-point Energies -1042.160690 Eh
Sum of electronic and thermal Energies -1042.141131 Eh
Sum of electronic and thermal Enthalpies -1042.140187 Eh
Sum of electronic and thermal Free Energies -1042.211374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2848 3.7255 -2.9198 5.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0490 -131.2604 -144.0950 -19.9537 11.5285 10.0666

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