GENERAL INFO

Title: 000294229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O4
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: -1003.91388776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 5.9642 0.0012 5.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4408 -115.3941 -123.7955 -22.9544 -0.0076 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1003.91388729 Eh
Zero-point correction 0.230135 Eh
Thermal correction to Energy 0.247399 Eh
Thermal correction to Enthalpy 0.248343 Eh
Thermal correction to Gibbs Free Energy 0.180925 Eh
Sum of electronic and zero-point Energies -1003.683753 Eh
Sum of electronic and thermal Energies -1003.666488 Eh
Sum of electronic and thermal Enthalpies -1003.665544 Eh
Sum of electronic and thermal Free Energies -1003.732963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1544 5.9626 0.0012 5.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7689 -115.7747 -123.7953 -23.0207 -0.0077 -0.0003

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