GENERAL INFO

Title: 000290410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O4
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: -1140.18081155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7053 4.0627 3.4626 5.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2371 -155.8919 -136.4916 -9.6653 -0.2685 -20.7203

JOB |

Energies

Energy Value Units
SCF Done: -1140.18082539 Eh
Zero-point correction 0.346830 Eh
Thermal correction to Energy 0.370683 Eh
Thermal correction to Enthalpy 0.371627 Eh
Thermal correction to Gibbs Free Energy 0.291282 Eh
Sum of electronic and zero-point Energies -1139.833996 Eh
Sum of electronic and thermal Energies -1139.810142 Eh
Sum of electronic and thermal Enthalpies -1139.809198 Eh
Sum of electronic and thermal Free Energies -1139.889543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3110 -5.2608 -1.4163 5.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1403 -168.9049 -124.1856 13.8873 -1.7658 -4.8850

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