GENERAL INFO

Title: 000284699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O4
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: -967.059635635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5155 -4.8463 0.4871 4.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4920 -125.9250 -119.7933 2.2071 10.6425 -7.9958

JOB |

Energies

Energy Value Units
SCF Done: -967.059532923 Eh
Zero-point correction 0.248380 Eh
Thermal correction to Energy 0.266031 Eh
Thermal correction to Enthalpy 0.266976 Eh
Thermal correction to Gibbs Free Energy 0.202035 Eh
Sum of electronic and zero-point Energies -966.811152 Eh
Sum of electronic and thermal Energies -966.793502 Eh
Sum of electronic and thermal Enthalpies -966.792557 Eh
Sum of electronic and thermal Free Energies -966.857497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 -4.7453 -1.1225 4.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0121 -127.7412 -115.6039 -5.8454 11.9238 6.8766

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