GENERAL INFO

Title: 000130087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 6 O 1
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: -1024.00785909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7655 2.0174 0.9611 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9234 -144.0796 -130.7398 -2.3519 1.2770 -7.2422

JOB |

Energies

Energy Value Units
SCF Done: -1024.00791430 Eh
Zero-point correction 0.348143 Eh
Thermal correction to Energy 0.368213 Eh
Thermal correction to Enthalpy 0.369157 Eh
Thermal correction to Gibbs Free Energy 0.299866 Eh
Sum of electronic and zero-point Energies -1023.659771 Eh
Sum of electronic and thermal Energies -1023.639701 Eh
Sum of electronic and thermal Enthalpies -1023.638757 Eh
Sum of electronic and thermal Free Energies -1023.708048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7043 1.8677 -1.2636 2.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1773 -141.7138 -133.0026 2.7087 0.4919 8.6680

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