GENERAL INFO

Title: 000108754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 4 O 3
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: -1026.94611836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3251 -0.5850 -0.1560 1.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7898 -108.0178 -123.6332 -11.2258 7.1759 4.0489

JOB |

Energies

Energy Value Units
SCF Done: -1026.94608232 Eh
Zero-point correction 0.338437 Eh
Thermal correction to Energy 0.360975 Eh
Thermal correction to Enthalpy 0.361919 Eh
Thermal correction to Gibbs Free Energy 0.285724 Eh
Sum of electronic and zero-point Energies -1026.607646 Eh
Sum of electronic and thermal Energies -1026.585108 Eh
Sum of electronic and thermal Enthalpies -1026.584164 Eh
Sum of electronic and thermal Free Energies -1026.660358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2621 -0.7254 -0.0527 1.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5562 -109.0415 -125.2848 12.4580 10.4871 -0.5585

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