GENERAL INFO

Title: 000198996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119068
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: -875.441855059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2387 0.4417 -0.1204 0.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0037 -114.2795 -122.3137 1.1621 -0.3745 -1.2792

JOB |

Energies

Energy Value Units
SCF Done: -875.441842531 Eh
Zero-point correction 0.310200 Eh
Thermal correction to Energy 0.327990 Eh
Thermal correction to Enthalpy 0.328934 Eh
Thermal correction to Gibbs Free Energy 0.262269 Eh
Sum of electronic and zero-point Energies -875.131643 Eh
Sum of electronic and thermal Energies -875.113853 Eh
Sum of electronic and thermal Enthalpies -875.112909 Eh
Sum of electronic and thermal Free Energies -875.179574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2406 0.4446 -0.1044 0.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9738 -114.1746 -122.3955 1.2374 -0.3030 -0.9882

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