GENERAL INFO

Title: 000298504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O
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: -875.382036929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1263 0.3753 0.3332 10.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9272 -110.9520 -116.3045 -4.1352 -3.0701 8.7370

JOB |

Energies

Energy Value Units
SCF Done: -875.382022791 Eh
Zero-point correction 0.304940 Eh
Thermal correction to Energy 0.324534 Eh
Thermal correction to Enthalpy 0.325478 Eh
Thermal correction to Gibbs Free Energy 0.256123 Eh
Sum of electronic and zero-point Energies -875.077083 Eh
Sum of electronic and thermal Energies -875.057489 Eh
Sum of electronic and thermal Enthalpies -875.056544 Eh
Sum of electronic and thermal Free Energies -875.125900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1283 -0.4725 0.0053 10.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6074 -104.4589 -122.7651 5.0932 -0.0124 -0.0518

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