GENERAL INFO

Title: 000210542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N5O2
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: -1004.65728095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3879 -1.0105 0.2805 3.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8903 -121.2156 -126.9393 -9.1456 2.2839 1.9165

JOB |

Energies

Energy Value Units
SCF Done: -1004.65729382 Eh
Zero-point correction 0.309041 Eh
Thermal correction to Energy 0.326653 Eh
Thermal correction to Enthalpy 0.327597 Eh
Thermal correction to Gibbs Free Energy 0.260887 Eh
Sum of electronic and zero-point Energies -1004.348253 Eh
Sum of electronic and thermal Energies -1004.330641 Eh
Sum of electronic and thermal Enthalpies -1004.329697 Eh
Sum of electronic and thermal Free Energies -1004.396407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3681 1.0813 -0.2542 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8077 -121.6735 -126.9548 10.0129 -2.1340 1.7560

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