GENERAL INFO

Title: 000151326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 4 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: -1250.59401341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5286 5.3729 0.0235 5.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5870 -165.8919 -155.3219 37.9424 3.2870 1.9072

JOB |

Energies

Energy Value Units
SCF Done: -1250.59403119 Eh
Zero-point correction 0.297815 Eh
Thermal correction to Energy 0.320247 Eh
Thermal correction to Enthalpy 0.321192 Eh
Thermal correction to Gibbs Free Energy 0.242366 Eh
Sum of electronic and zero-point Energies -1250.296216 Eh
Sum of electronic and thermal Energies -1250.273784 Eh
Sum of electronic and thermal Enthalpies -1250.272840 Eh
Sum of electronic and thermal Free Energies -1250.351666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8092 5.1953 0.6179 5.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3282 -169.2847 -156.1753 -40.1216 -2.4758 -4.5390

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