GENERAL INFO

Title: 000207854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1174.59452800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9693 -3.2185 0.0094 3.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5726 -136.4070 -149.3884 4.0927 -11.8847 4.8631

JOB |

Energies

Energy Value Units
SCF Done: -1174.59450101 Eh
Zero-point correction 0.284453 Eh
Thermal correction to Energy 0.306128 Eh
Thermal correction to Enthalpy 0.307072 Eh
Thermal correction to Gibbs Free Energy 0.230142 Eh
Sum of electronic and zero-point Energies -1174.310048 Eh
Sum of electronic and thermal Energies -1174.288373 Eh
Sum of electronic and thermal Enthalpies -1174.287429 Eh
Sum of electronic and thermal Free Energies -1174.364359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0035 3.1588 -0.4959 3.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6473 -135.7500 -149.6417 -1.7407 13.5189 2.8752

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