GENERAL INFO

Title: 000289784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4O3
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: -1022.05381528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5204 2.1806 -8.8839 9.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0305 -128.0798 -138.7924 -27.7276 4.9091 2.0631

JOB |

Energies

Energy Value Units
SCF Done: -1022.05378192 Eh
Zero-point correction 0.244312 Eh
Thermal correction to Energy 0.264547 Eh
Thermal correction to Enthalpy 0.265491 Eh
Thermal correction to Gibbs Free Energy 0.192800 Eh
Sum of electronic and zero-point Energies -1021.809470 Eh
Sum of electronic and thermal Energies -1021.789235 Eh
Sum of electronic and thermal Enthalpies -1021.788291 Eh
Sum of electronic and thermal Free Energies -1021.860982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8411 9.2904 0.5740 9.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3313 -137.4009 -131.7178 -8.6959 -25.0411 -3.8663

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