GENERAL INFO

Title: 000198997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 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: -875.437406678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0124 -0.7246 1.1549 1.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9845 -113.6702 -118.9109 -0.2647 5.8132 3.1441

JOB |

Energies

Energy Value Units
SCF Done: -875.437396810 Eh
Zero-point correction 0.310216 Eh
Thermal correction to Energy 0.327773 Eh
Thermal correction to Enthalpy 0.328717 Eh
Thermal correction to Gibbs Free Energy 0.263761 Eh
Sum of electronic and zero-point Energies -875.127181 Eh
Sum of electronic and thermal Energies -875.109624 Eh
Sum of electronic and thermal Enthalpies -875.108680 Eh
Sum of electronic and thermal Free Energies -875.173636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0282 -0.6785 1.1689 1.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9006 -113.4999 -119.1099 -0.2751 5.8597 2.8723

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