GENERAL INFO

Title: 000231224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O5
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: -1176.03333190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9390 0.7532 1.0527 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9401 -137.4120 -143.6926 -15.5991 9.2644 2.4678

JOB |

Energies

Energy Value Units
SCF Done: -1176.03334994 Eh
Zero-point correction 0.325330 Eh
Thermal correction to Energy 0.348155 Eh
Thermal correction to Enthalpy 0.349099 Eh
Thermal correction to Gibbs Free Energy 0.273513 Eh
Sum of electronic and zero-point Energies -1175.708020 Eh
Sum of electronic and thermal Energies -1175.685195 Eh
Sum of electronic and thermal Enthalpies -1175.684251 Eh
Sum of electronic and thermal Free Energies -1175.759837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9365 -1.0302 0.7969 4.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6758 -137.9563 -145.0070 -12.7608 -9.0793 -2.5830

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