GENERAL INFO

Title: 000269348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N4O3
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: -1066.25297610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9228 -0.3099 -0.5355 5.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9834 -139.1661 -133.9934 -2.0993 0.9571 0.5166

JOB |

Energies

Energy Value Units
SCF Done: -1066.25299576 Eh
Zero-point correction 0.370103 Eh
Thermal correction to Energy 0.391998 Eh
Thermal correction to Enthalpy 0.392942 Eh
Thermal correction to Gibbs Free Energy 0.317306 Eh
Sum of electronic and zero-point Energies -1065.882893 Eh
Sum of electronic and thermal Energies -1065.860997 Eh
Sum of electronic and thermal Enthalpies -1065.860053 Eh
Sum of electronic and thermal Free Energies -1065.935690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9254 -0.2880 -0.5196 5.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5347 -139.1971 -133.9475 -2.1415 0.8074 0.3045

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