GENERAL INFO

Title: 000224078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11N3O4
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: -1194.11764164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7939 -8.0974 0.0025 8.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3355 -142.9050 -145.5573 -10.1462 0.0127 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1194.11760953 Eh
Zero-point correction 0.259999 Eh
Thermal correction to Energy 0.279282 Eh
Thermal correction to Enthalpy 0.280227 Eh
Thermal correction to Gibbs Free Energy 0.210429 Eh
Sum of electronic and zero-point Energies -1193.857610 Eh
Sum of electronic and thermal Energies -1193.838327 Eh
Sum of electronic and thermal Enthalpies -1193.837383 Eh
Sum of electronic and thermal Free Energies -1193.907180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5182 7.8092 0.0009 8.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3360 -144.1194 -145.5566 -17.5256 -0.0066 -0.0032

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