GENERAL INFO

Title: 000033346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1082.52559991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2777 -3.4298 -0.9128 9.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1812 -134.7269 -131.1859 -2.7911 23.2259 -0.0411

JOB |

Energies

Energy Value Units
SCF Done: -1082.52558598 Eh
Zero-point correction 0.286631 Eh
Thermal correction to Energy 0.308663 Eh
Thermal correction to Enthalpy 0.309607 Eh
Thermal correction to Gibbs Free Energy 0.232624 Eh
Sum of electronic and zero-point Energies -1082.238955 Eh
Sum of electronic and thermal Energies -1082.216923 Eh
Sum of electronic and thermal Enthalpies -1082.215979 Eh
Sum of electronic and thermal Free Energies -1082.292962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3462 -2.4356 2.3512 9.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0927 -131.4425 -133.8613 20.4184 15.0773 2.6636

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