GENERAL INFO

Title: 000280774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N5O3
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: -1076.29943416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7499 5.2029 -0.2716 7.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9471 -139.5312 -135.5745 35.0996 -1.5879 0.5265

JOB |

Energies

Energy Value Units
SCF Done: -1076.29943033 Eh
Zero-point correction 0.243651 Eh
Thermal correction to Energy 0.262942 Eh
Thermal correction to Enthalpy 0.263886 Eh
Thermal correction to Gibbs Free Energy 0.193529 Eh
Sum of electronic and zero-point Energies -1076.055780 Eh
Sum of electronic and thermal Energies -1076.036488 Eh
Sum of electronic and thermal Enthalpies -1076.035544 Eh
Sum of electronic and thermal Free Energies -1076.105901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7703 -5.1874 0.0095 7.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5537 -139.6047 -135.5299 -35.0859 0.0626 0.0098

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