GENERAL INFO

Title: 000242260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O2
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: -1065.94996066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0008 -3.1771 3.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2473 -142.6360 -144.5731 -29.7628 -0.0061 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1065.94994360 Eh
Zero-point correction 0.350935 Eh
Thermal correction to Energy 0.373687 Eh
Thermal correction to Enthalpy 0.374631 Eh
Thermal correction to Gibbs Free Energy 0.295920 Eh
Sum of electronic and zero-point Energies -1065.599008 Eh
Sum of electronic and thermal Energies -1065.576257 Eh
Sum of electronic and thermal Enthalpies -1065.575313 Eh
Sum of electronic and thermal Free Energies -1065.654024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 3.1771 3.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8253 -142.0593 -144.4302 30.0795 0.0002 0.0000

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