GENERAL INFO

Title: 000133109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 O 2
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: -949.471544642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6568 0.3440 -0.1158 3.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5783 -121.3616 -125.7493 0.9056 -0.2364 0.8493

JOB |

Energies

Energy Value Units
SCF Done: -949.471553863 Eh
Zero-point correction 0.287942 Eh
Thermal correction to Energy 0.307661 Eh
Thermal correction to Enthalpy 0.308605 Eh
Thermal correction to Gibbs Free Energy 0.238698 Eh
Sum of electronic and zero-point Energies -949.183612 Eh
Sum of electronic and thermal Energies -949.163893 Eh
Sum of electronic and thermal Enthalpies -949.162949 Eh
Sum of electronic and thermal Free Energies -949.232856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6619 0.3145 0.0051 3.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6446 -121.2457 -125.9404 -0.6500 -0.0583 -0.1909

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