GENERAL INFO

Title: 000103214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 3 O 4
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: -1157.53289447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5349 -0.0002 -0.2335 0.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2580 -151.1964 -145.3969 0.0007 0.2876 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1157.53289233 Eh
Zero-point correction 0.280919 Eh
Thermal correction to Energy 0.301052 Eh
Thermal correction to Enthalpy 0.301997 Eh
Thermal correction to Gibbs Free Energy 0.232000 Eh
Sum of electronic and zero-point Energies -1157.251973 Eh
Sum of electronic and thermal Energies -1157.231840 Eh
Sum of electronic and thermal Enthalpies -1157.230896 Eh
Sum of electronic and thermal Free Energies -1157.300893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5336 0.0002 0.2364 0.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1190 -151.1965 -145.4027 -0.0015 -0.1065 0.0045

Report data Creative Commons License
This HTML file Creative Commons License