GENERAL INFO

Title: 000133734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 4 O 3
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: -1137.45527269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6062 5.9790 -2.7914 6.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6390 -156.8146 -147.7551 -9.7870 2.0742 13.9277

JOB |

Energies

Energy Value Units
SCF Done: -1137.45523620 Eh
Zero-point correction 0.286526 Eh
Thermal correction to Energy 0.307993 Eh
Thermal correction to Enthalpy 0.308937 Eh
Thermal correction to Gibbs Free Energy 0.232318 Eh
Sum of electronic and zero-point Energies -1137.168710 Eh
Sum of electronic and thermal Energies -1137.147243 Eh
Sum of electronic and thermal Enthalpies -1137.146299 Eh
Sum of electronic and thermal Free Energies -1137.222918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4750 -4.9285 2.7464 6.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2612 -155.2850 -147.7825 -10.3280 5.7939 12.7923

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