GENERAL INFO

Title: 000264680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N7O2
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: -1230.57648800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4787 -5.7557 3.7483 7.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7729 -177.7905 -159.3066 2.7403 1.7699 6.5286

JOB |

Energies

Energy Value Units
SCF Done: -1230.57643265 Eh
Zero-point correction 0.382833 Eh
Thermal correction to Energy 0.405143 Eh
Thermal correction to Enthalpy 0.406087 Eh
Thermal correction to Gibbs Free Energy 0.330149 Eh
Sum of electronic and zero-point Energies -1230.193600 Eh
Sum of electronic and thermal Energies -1230.171289 Eh
Sum of electronic and thermal Enthalpies -1230.170345 Eh
Sum of electronic and thermal Free Energies -1230.246284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6888 6.2575 3.1197 7.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9780 -181.2874 -156.4906 -0.7302 -3.6027 -3.4595

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