GENERAL INFO

Title: 000275232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O4
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: -1023.67500266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0213 -0.0038 7.5749 7.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5832 -130.1527 -118.1294 -0.0110 -3.2278 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1023.67503995 Eh
Zero-point correction 0.291800 Eh
Thermal correction to Energy 0.308665 Eh
Thermal correction to Enthalpy 0.309609 Eh
Thermal correction to Gibbs Free Energy 0.249302 Eh
Sum of electronic and zero-point Energies -1023.383240 Eh
Sum of electronic and thermal Energies -1023.366375 Eh
Sum of electronic and thermal Enthalpies -1023.365431 Eh
Sum of electronic and thermal Free Energies -1023.425738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6163 -0.0028 7.6718 7.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8902 -130.1523 -118.4864 0.0100 2.0615 0.0001

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