GENERAL INFO

Title: 000143274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1195.56600230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2103 -1.1484 1.0580 7.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8720 -148.2064 -150.5828 22.6342 -16.3865 -5.6775

JOB |

Energies

Energy Value Units
SCF Done: -1195.56603560 Eh
Zero-point correction 0.285656 Eh
Thermal correction to Energy 0.305658 Eh
Thermal correction to Enthalpy 0.306602 Eh
Thermal correction to Gibbs Free Energy 0.236132 Eh
Sum of electronic and zero-point Energies -1195.280380 Eh
Sum of electronic and thermal Energies -1195.260378 Eh
Sum of electronic and thermal Enthalpies -1195.259433 Eh
Sum of electronic and thermal Free Energies -1195.329903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2161 1.5343 0.0220 7.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9890 -143.3874 -155.2356 27.7172 0.1311 0.0832

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