GENERAL INFO

Title: 000047636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 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: -1116.52075171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5040 -4.5057 -4.2932 9.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5041 -148.2102 -130.3522 2.5734 11.6619 -1.7911

JOB |

Energies

Energy Value Units
SCF Done: -1116.52080319 Eh
Zero-point correction 0.294836 Eh
Thermal correction to Energy 0.314084 Eh
Thermal correction to Enthalpy 0.315028 Eh
Thermal correction to Gibbs Free Energy 0.245792 Eh
Sum of electronic and zero-point Energies -1116.225967 Eh
Sum of electronic and thermal Energies -1116.206719 Eh
Sum of electronic and thermal Enthalpies -1116.205775 Eh
Sum of electronic and thermal Free Energies -1116.275011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5258 -6.1912 0.2810 9.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4418 -141.6881 -135.4490 -8.7546 5.7437 -9.2164

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