GENERAL INFO

Title: 000264080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O5
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: -1292.64534918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2151 -0.1362 -2.8835 5.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1027 -173.0193 -148.3958 -10.9134 13.3314 -8.1088

JOB |

Energies

Energy Value Units
SCF Done: -1292.64530502 Eh
Zero-point correction 0.388449 Eh
Thermal correction to Energy 0.414658 Eh
Thermal correction to Enthalpy 0.415603 Eh
Thermal correction to Gibbs Free Energy 0.329189 Eh
Sum of electronic and zero-point Energies -1292.256856 Eh
Sum of electronic and thermal Energies -1292.230647 Eh
Sum of electronic and thermal Enthalpies -1292.229702 Eh
Sum of electronic and thermal Free Energies -1292.316116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2266 0.7745 -2.7634 5.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8602 -164.8585 -157.4495 -14.4920 9.9902 -14.1307

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