GENERAL INFO

Title: 000218439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O5
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: -1096.37952677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2434 0.5160 0.8581 3.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0922 -128.1881 -130.5063 5.5480 -1.6098 2.9796

JOB |

Energies

Energy Value Units
SCF Done: -1096.37952433 Eh
Zero-point correction 0.245188 Eh
Thermal correction to Energy 0.265327 Eh
Thermal correction to Enthalpy 0.266271 Eh
Thermal correction to Gibbs Free Energy 0.193036 Eh
Sum of electronic and zero-point Energies -1096.134336 Eh
Sum of electronic and thermal Energies -1096.114198 Eh
Sum of electronic and thermal Enthalpies -1096.113253 Eh
Sum of electronic and thermal Free Energies -1096.186488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2553 0.4866 -0.8295 3.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1806 -128.4506 -130.3527 -5.5433 -1.1038 -3.1119

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