GENERAL INFO

Title: 000278800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O4
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: -1022.30584007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8761 -7.4304 -4.8924 8.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4273 -115.3206 -116.1747 -17.7999 -3.0696 -11.4760

JOB |

Energies

Energy Value Units
SCF Done: -1022.30584962 Eh
Zero-point correction 0.260744 Eh
Thermal correction to Energy 0.281718 Eh
Thermal correction to Enthalpy 0.282662 Eh
Thermal correction to Gibbs Free Energy 0.206622 Eh
Sum of electronic and zero-point Energies -1022.045105 Eh
Sum of electronic and thermal Energies -1022.024131 Eh
Sum of electronic and thermal Enthalpies -1022.023187 Eh
Sum of electronic and thermal Free Energies -1022.099227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4133 5.3362 -7.1598 8.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1852 -108.1192 -124.5870 5.0032 8.5290 8.5381

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