GENERAL INFO

Title: 000256470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6
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: -1025.03960144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3028 0.0001 0.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5534 -118.2544 -144.5677 -0.0025 9.8352 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1025.03958113 Eh
Zero-point correction 0.359770 Eh
Thermal correction to Energy 0.379255 Eh
Thermal correction to Enthalpy 0.380199 Eh
Thermal correction to Gibbs Free Energy 0.309332 Eh
Sum of electronic and zero-point Energies -1024.679811 Eh
Sum of electronic and thermal Energies -1024.660326 Eh
Sum of electronic and thermal Enthalpies -1024.659382 Eh
Sum of electronic and thermal Free Energies -1024.730249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3028 0.0000 0.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2191 -118.2199 -143.9030 -0.0001 11.9251 0.0000

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