GENERAL INFO

Title: 000225185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N5O3
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: -1117.98753873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9333 0.2456 2.3080 5.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4612 -144.9375 -134.6026 16.1486 1.0354 -7.0752

JOB |

Energies

Energy Value Units
SCF Done: -1117.98753903 Eh
Zero-point correction 0.318307 Eh
Thermal correction to Energy 0.340525 Eh
Thermal correction to Enthalpy 0.341469 Eh
Thermal correction to Gibbs Free Energy 0.264803 Eh
Sum of electronic and zero-point Energies -1117.669232 Eh
Sum of electronic and thermal Energies -1117.647014 Eh
Sum of electronic and thermal Enthalpies -1117.646070 Eh
Sum of electronic and thermal Free Energies -1117.722736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5317 2.6119 -1.5384 5.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1006 -142.4693 -132.7147 -13.5256 -11.2090 -2.5718

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