GENERAL INFO

Title: 000298332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N5O5
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: -1193.30285520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1111 0.4366 -0.6654 9.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5810 -135.9329 -139.3604 -8.0392 -13.7209 -4.3722

JOB |

Energies

Energy Value Units
SCF Done: -1193.30283236 Eh
Zero-point correction 0.337129 Eh
Thermal correction to Energy 0.359808 Eh
Thermal correction to Enthalpy 0.360752 Eh
Thermal correction to Gibbs Free Energy 0.283126 Eh
Sum of electronic and zero-point Energies -1192.965703 Eh
Sum of electronic and thermal Energies -1192.943025 Eh
Sum of electronic and thermal Enthalpies -1192.942081 Eh
Sum of electronic and thermal Free Energies -1193.019707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9859 -0.8454 -1.4778 9.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5378 -141.0808 -136.6605 12.6959 1.1732 -6.9686

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