GENERAL INFO

Title: 000298861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O4
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: -1062.68984436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5200 0.5576 -0.0006 9.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4712 -143.8846 -128.1107 1.0726 0.0020 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1062.68984095 Eh
Zero-point correction 0.313350 Eh
Thermal correction to Energy 0.333180 Eh
Thermal correction to Enthalpy 0.334124 Eh
Thermal correction to Gibbs Free Energy 0.262652 Eh
Sum of electronic and zero-point Energies -1062.376491 Eh
Sum of electronic and thermal Energies -1062.356661 Eh
Sum of electronic and thermal Enthalpies -1062.355717 Eh
Sum of electronic and thermal Free Energies -1062.427189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5067 0.7525 0.0014 9.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3052 -143.9625 -128.1105 -1.5479 -0.0025 0.0004

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