GENERAL INFO

Title: 000118556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93037
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: -1065.05250829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1363 3.9336 0.0483 7.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3521 -136.1184 -133.8069 -4.0413 -1.3545 -0.4085

JOB |

Energies

Energy Value Units
SCF Done: -1065.05251092 Eh
Zero-point correction 0.345795 Eh
Thermal correction to Energy 0.367869 Eh
Thermal correction to Enthalpy 0.368813 Eh
Thermal correction to Gibbs Free Energy 0.292349 Eh
Sum of electronic and zero-point Energies -1064.706716 Eh
Sum of electronic and thermal Energies -1064.684642 Eh
Sum of electronic and thermal Enthalpies -1064.683697 Eh
Sum of electronic and thermal Free Energies -1064.760162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2274 3.7840 -0.1736 7.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4070 -136.2572 -133.7818 3.3585 -1.1063 0.8305

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