GENERAL INFO

Title: 000177258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 4
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: -1138.93753868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8343 -1.2535 2.5203 3.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4950 -146.7906 -139.3051 -2.1100 -14.0669 -5.7931

JOB |

Energies

Energy Value Units
SCF Done: -1138.93751447 Eh
Zero-point correction 0.326384 Eh
Thermal correction to Energy 0.348718 Eh
Thermal correction to Enthalpy 0.349662 Eh
Thermal correction to Gibbs Free Energy 0.272818 Eh
Sum of electronic and zero-point Energies -1138.611130 Eh
Sum of electronic and thermal Energies -1138.588796 Eh
Sum of electronic and thermal Enthalpies -1138.587852 Eh
Sum of electronic and thermal Free Energies -1138.664696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8328 1.6963 -2.2488 3.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0700 -145.0646 -142.0357 -2.9567 11.3398 -7.3438

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