GENERAL INFO

Title: 000273460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O4
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: -1137.70007081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2634 0.3816 1.8490 4.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6662 -141.4410 -145.9921 -1.0176 -6.2393 0.4984

JOB |

Energies

Energy Value Units
SCF Done: -1137.70007311 Eh
Zero-point correction 0.304561 Eh
Thermal correction to Energy 0.326484 Eh
Thermal correction to Enthalpy 0.327428 Eh
Thermal correction to Gibbs Free Energy 0.250703 Eh
Sum of electronic and zero-point Energies -1137.395512 Eh
Sum of electronic and thermal Energies -1137.373589 Eh
Sum of electronic and thermal Enthalpies -1137.372645 Eh
Sum of electronic and thermal Free Energies -1137.449371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3615 -0.2735 1.6261 4.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8519 -141.4140 -144.5378 -0.4378 6.6796 -1.0015

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