GENERAL INFO

Title: 000275014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O4
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: -1098.35406485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1841 -0.4790 0.2761 10.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3910 -142.6719 -135.2446 -0.1970 0.0838 -0.7668

JOB |

Energies

Energy Value Units
SCF Done: -1098.35401408 Eh
Zero-point correction 0.272795 Eh
Thermal correction to Energy 0.293560 Eh
Thermal correction to Enthalpy 0.294505 Eh
Thermal correction to Gibbs Free Energy 0.220882 Eh
Sum of electronic and zero-point Energies -1098.081220 Eh
Sum of electronic and thermal Energies -1098.060454 Eh
Sum of electronic and thermal Enthalpies -1098.059509 Eh
Sum of electronic and thermal Free Energies -1098.133132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1801 -0.6188 0.0115 10.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9940 -142.7037 -135.1786 0.1033 -0.0536 0.1346

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