GENERAL INFO

Title: 000057782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -950.894443368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0421 -2.4023 -2.6686 4.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6161 -114.9401 -121.0232 -13.4787 11.0719 4.2578

JOB |

Energies

Energy Value Units
SCF Done: -950.894424756 Eh
Zero-point correction 0.326888 Eh
Thermal correction to Energy 0.347399 Eh
Thermal correction to Enthalpy 0.348343 Eh
Thermal correction to Gibbs Free Energy 0.275061 Eh
Sum of electronic and zero-point Energies -950.567537 Eh
Sum of electronic and thermal Energies -950.547026 Eh
Sum of electronic and thermal Enthalpies -950.546082 Eh
Sum of electronic and thermal Free Energies -950.619364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0058 -2.3346 2.7680 4.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3962 -115.1921 -121.0641 14.1451 10.1328 -4.4059

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