GENERAL INFO

Title: 000293815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185547
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: -965.847224623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5595 3.2300 3.2222 6.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7199 -122.6826 -118.4967 -2.5528 -6.8946 -8.0777

JOB |

Energies

Energy Value Units
SCF Done: -965.847217302 Eh
Zero-point correction 0.226118 Eh
Thermal correction to Energy 0.242906 Eh
Thermal correction to Enthalpy 0.243850 Eh
Thermal correction to Gibbs Free Energy 0.179285 Eh
Sum of electronic and zero-point Energies -965.621099 Eh
Sum of electronic and thermal Energies -965.604311 Eh
Sum of electronic and thermal Enthalpies -965.603367 Eh
Sum of electronic and thermal Free Energies -965.667933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4982 3.8926 2.4940 6.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3395 -127.9248 -112.1823 -4.0383 -8.0931 -4.7322

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