GENERAL INFO

Title: 000258034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O4
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: -965.782634168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3176 -0.0025 1.0850 7.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4237 -132.9803 -110.7163 -0.0065 19.1962 -0.0465

JOB |

Energies

Energy Value Units
SCF Done: -965.782633904 Eh
Zero-point correction 0.224628 Eh
Thermal correction to Energy 0.241199 Eh
Thermal correction to Enthalpy 0.242143 Eh
Thermal correction to Gibbs Free Energy 0.178743 Eh
Sum of electronic and zero-point Energies -965.558006 Eh
Sum of electronic and thermal Energies -965.541435 Eh
Sum of electronic and thermal Enthalpies -965.540491 Eh
Sum of electronic and thermal Free Energies -965.603891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3150 -0.0072 1.1023 7.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2511 -132.9805 -110.7348 -0.0020 -18.9498 0.0339

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