GENERAL INFO

Title: 000213318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6O2
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: -1175.31477148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3425 2.4190 -1.5456 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8649 -136.7516 -148.3710 18.2809 -10.5716 -1.1607

JOB |

Energies

Energy Value Units
SCF Done: -1175.31482741 Eh
Zero-point correction 0.365040 Eh
Thermal correction to Energy 0.387238 Eh
Thermal correction to Enthalpy 0.388183 Eh
Thermal correction to Gibbs Free Energy 0.310505 Eh
Sum of electronic and zero-point Energies -1174.949788 Eh
Sum of electronic and thermal Energies -1174.927589 Eh
Sum of electronic and thermal Enthalpies -1174.926645 Eh
Sum of electronic and thermal Free Energies -1175.004323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3318 2.6307 1.1703 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0664 -136.5762 -148.5877 -19.8345 -7.7175 -0.9359

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