GENERAL INFO

Title: 000292312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N4O4
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: -1250.59274350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2961 -2.2342 3.6601 4.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6998 -138.3374 -150.1237 16.8069 -8.7208 10.2198

JOB |

Energies

Energy Value Units
SCF Done: -1250.59276244 Eh
Zero-point correction 0.298340 Eh
Thermal correction to Energy 0.320740 Eh
Thermal correction to Enthalpy 0.321684 Eh
Thermal correction to Gibbs Free Energy 0.243247 Eh
Sum of electronic and zero-point Energies -1250.294422 Eh
Sum of electronic and thermal Energies -1250.272023 Eh
Sum of electronic and thermal Enthalpies -1250.271079 Eh
Sum of electronic and thermal Free Energies -1250.349516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5586 0.8776 -4.1068 4.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7249 -133.2568 -156.8208 -12.1846 18.2931 5.2080

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