GENERAL INFO

Title: 000253645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5O7
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: -1419.72570909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2591 -0.4386 2.8213 5.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6390 -153.7959 -158.4904 -9.2923 6.0268 -9.3662

JOB |

Energies

Energy Value Units
SCF Done: -1419.72569037 Eh
Zero-point correction 0.353581 Eh
Thermal correction to Energy 0.381169 Eh
Thermal correction to Enthalpy 0.382113 Eh
Thermal correction to Gibbs Free Energy 0.291908 Eh
Sum of electronic and zero-point Energies -1419.372110 Eh
Sum of electronic and thermal Energies -1419.344522 Eh
Sum of electronic and thermal Enthalpies -1419.343578 Eh
Sum of electronic and thermal Free Energies -1419.433783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6620 1.5838 -1.4327 5.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8230 -161.8396 -158.8028 4.3120 5.7862 5.0728

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