GENERAL INFO

Title: 000071710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1003.88133039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2694 0.3470 -0.6565 4.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5345 -115.2619 -122.2655 -12.8971 -2.3141 0.2042

JOB |

Energies

Energy Value Units
SCF Done: -1003.88132294 Eh
Zero-point correction 0.228847 Eh
Thermal correction to Energy 0.247382 Eh
Thermal correction to Enthalpy 0.248326 Eh
Thermal correction to Gibbs Free Energy 0.179436 Eh
Sum of electronic and zero-point Energies -1003.652476 Eh
Sum of electronic and thermal Energies -1003.633941 Eh
Sum of electronic and thermal Enthalpies -1003.632997 Eh
Sum of electronic and thermal Free Energies -1003.701887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2629 0.4011 0.6671 4.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2468 -115.7091 -122.2369 13.7098 -2.0370 0.0291

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