GENERAL INFO

Title: 000224718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O6
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: -1173.73455100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6617 1.3996 0.2923 8.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9555 -151.7236 -126.3913 8.5334 -4.7606 -10.7927

JOB |

Energies

Energy Value Units
SCF Done: -1173.73456177 Eh
Zero-point correction 0.290993 Eh
Thermal correction to Energy 0.314074 Eh
Thermal correction to Enthalpy 0.315018 Eh
Thermal correction to Gibbs Free Energy 0.234070 Eh
Sum of electronic and zero-point Energies -1173.443568 Eh
Sum of electronic and thermal Energies -1173.420487 Eh
Sum of electronic and thermal Enthalpies -1173.419543 Eh
Sum of electronic and thermal Free Energies -1173.500492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3986 1.9489 -1.6544 8.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6111 -151.4405 -126.0250 4.8692 4.4581 -11.7284

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