GENERAL INFO

Title: 000254276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O3
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: -967.992115310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5491 -2.6487 -0.4800 4.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2690 -100.8491 -121.0949 -19.2498 -0.1860 1.7477

JOB |

Energies

Energy Value Units
SCF Done: -967.992103213 Eh
Zero-point correction 0.253973 Eh
Thermal correction to Energy 0.272186 Eh
Thermal correction to Enthalpy 0.273130 Eh
Thermal correction to Gibbs Free Energy 0.205377 Eh
Sum of electronic and zero-point Energies -967.738131 Eh
Sum of electronic and thermal Energies -967.719917 Eh
Sum of electronic and thermal Enthalpies -967.718973 Eh
Sum of electronic and thermal Free Energies -967.786726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3956 -2.7832 0.7527 4.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8349 -102.9383 -121.2455 22.2812 -3.7009 -0.8454

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