GENERAL INFO

Title: 000184581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 5 O 3
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: -1120.33723448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0905 8.6818 0.8938 11.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4997 -130.2660 -143.5904 0.9710 8.7849 -2.7523

JOB |

Energies

Energy Value Units
SCF Done: -1120.33722768 Eh
Zero-point correction 0.359489 Eh
Thermal correction to Energy 0.383966 Eh
Thermal correction to Enthalpy 0.384910 Eh
Thermal correction to Gibbs Free Energy 0.301062 Eh
Sum of electronic and zero-point Energies -1119.977738 Eh
Sum of electronic and thermal Energies -1119.953262 Eh
Sum of electronic and thermal Enthalpies -1119.952317 Eh
Sum of electronic and thermal Free Energies -1120.036166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2407 -8.5140 1.1072 11.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0436 -129.7567 -143.9568 2.0487 -8.7147 2.3722

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