GENERAL INFO

Title: 000250638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O7
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: -1247.73824388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6653 -0.9853 0.7211 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2645 -126.9791 -146.7095 12.8676 16.4885 2.2320

JOB |

Energies

Energy Value Units
SCF Done: -1247.73827819 Eh
Zero-point correction 0.273745 Eh
Thermal correction to Energy 0.296936 Eh
Thermal correction to Enthalpy 0.297880 Eh
Thermal correction to Gibbs Free Energy 0.216409 Eh
Sum of electronic and zero-point Energies -1247.464533 Eh
Sum of electronic and thermal Energies -1247.441342 Eh
Sum of electronic and thermal Enthalpies -1247.440398 Eh
Sum of electronic and thermal Free Energies -1247.521870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7240 0.9657 0.3487 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0028 -131.1646 -143.1023 10.6778 -19.1589 -6.5722

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