GENERAL INFO

Title: 000291436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O4
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: -1114.37146605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4498 -0.6116 0.0347 8.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8774 -135.6764 -133.4842 -1.7353 -0.6653 4.0325

JOB |

Energies

Energy Value Units
SCF Done: -1114.37147289 Eh
Zero-point correction 0.262566 Eh
Thermal correction to Energy 0.282983 Eh
Thermal correction to Enthalpy 0.283927 Eh
Thermal correction to Gibbs Free Energy 0.210918 Eh
Sum of electronic and zero-point Energies -1114.108906 Eh
Sum of electronic and thermal Energies -1114.088490 Eh
Sum of electronic and thermal Enthalpies -1114.087546 Eh
Sum of electronic and thermal Free Energies -1114.160555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4602 0.4370 -0.0993 8.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0377 -135.6575 -133.4927 1.7203 0.2662 4.0705

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