GENERAL INFO

Title: 000206645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5O4
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: -1194.29133055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2059 1.5180 -2.6211 3.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9387 -154.4991 -143.9666 14.3721 0.7516 15.0175

JOB |

Energies

Energy Value Units
SCF Done: -1194.29132028 Eh
Zero-point correction 0.344321 Eh
Thermal correction to Energy 0.367919 Eh
Thermal correction to Enthalpy 0.368863 Eh
Thermal correction to Gibbs Free Energy 0.289450 Eh
Sum of electronic and zero-point Energies -1193.946999 Eh
Sum of electronic and thermal Energies -1193.923401 Eh
Sum of electronic and thermal Enthalpies -1193.922457 Eh
Sum of electronic and thermal Free Energies -1194.001871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0834 -2.4284 2.1734 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9066 -148.0698 -137.7389 -6.0287 1.6055 11.0537

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