GENERAL INFO

Title: 000160250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1065.00720966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3823 -3.2470 -1.3861 3.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6557 -127.9985 -137.2566 -7.1140 7.1111 2.4841

JOB |

Energies

Energy Value Units
SCF Done: -1065.00717537 Eh
Zero-point correction 0.341885 Eh
Thermal correction to Energy 0.364971 Eh
Thermal correction to Enthalpy 0.365915 Eh
Thermal correction to Gibbs Free Energy 0.289602 Eh
Sum of electronic and zero-point Energies -1064.665290 Eh
Sum of electronic and thermal Energies -1064.642205 Eh
Sum of electronic and thermal Enthalpies -1064.641260 Eh
Sum of electronic and thermal Free Energies -1064.717573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2929 3.2746 1.4064 3.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5623 -129.1211 -138.2037 7.2329 -5.7567 3.9852

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