GENERAL INFO

Title: 000296456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N6O2
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: -907.714381452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8077 5.6263 2.7988 6.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9281 -117.6078 -117.7088 10.8762 6.3900 -3.8335

JOB |

Energies

Energy Value Units
SCF Done: -907.714334504 Eh
Zero-point correction 0.299630 Eh
Thermal correction to Energy 0.317867 Eh
Thermal correction to Enthalpy 0.318811 Eh
Thermal correction to Gibbs Free Energy 0.250886 Eh
Sum of electronic and zero-point Energies -907.414704 Eh
Sum of electronic and thermal Energies -907.396467 Eh
Sum of electronic and thermal Enthalpies -907.395523 Eh
Sum of electronic and thermal Free Energies -907.463448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8635 -5.9681 1.0262 6.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6174 -125.2974 -114.1995 -1.6686 -2.1945 0.0600

Report data Creative Commons License
This HTML file Creative Commons License