GENERAL INFO

Title: 000216340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5O2
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: -1043.99797943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2132 0.6348 -0.6108 1.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3102 -129.4293 -138.2379 3.5410 0.6814 -0.0569

JOB |

Energies

Energy Value Units
SCF Done: -1043.99797989 Eh
Zero-point correction 0.336539 Eh
Thermal correction to Energy 0.358008 Eh
Thermal correction to Enthalpy 0.358952 Eh
Thermal correction to Gibbs Free Energy 0.284533 Eh
Sum of electronic and zero-point Energies -1043.661441 Eh
Sum of electronic and thermal Energies -1043.639972 Eh
Sum of electronic and thermal Enthalpies -1043.639028 Eh
Sum of electronic and thermal Free Energies -1043.713446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2053 -0.6846 0.5714 1.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0571 -129.5017 -138.2167 -3.8081 -0.9939 0.3080

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