GENERAL INFO

Title: 000246501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N4O4
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: -1135.22541605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2410 0.5596 4.9148 8.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7195 -137.9185 -148.1830 1.8548 -6.9469 2.3197

JOB |

Energies

Energy Value Units
SCF Done: -1135.22547658 Eh
Zero-point correction 0.251312 Eh
Thermal correction to Energy 0.274749 Eh
Thermal correction to Enthalpy 0.275693 Eh
Thermal correction to Gibbs Free Energy 0.198105 Eh
Sum of electronic and zero-point Energies -1134.974164 Eh
Sum of electronic and thermal Energies -1134.950727 Eh
Sum of electronic and thermal Enthalpies -1134.949783 Eh
Sum of electronic and thermal Free Energies -1135.027371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0599 1.2480 -5.0512 8.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2397 -138.5105 -148.1431 -3.1991 -5.6145 -2.6755

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