GENERAL INFO

Title: 000095038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 8 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: -1357.84740822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9224 4.9414 -2.4266 6.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6722 -158.0674 -162.3295 -0.5496 7.9898 -0.3003

JOB |

Energies

Energy Value Units
SCF Done: -1357.84741905 Eh
Zero-point correction 0.350262 Eh
Thermal correction to Energy 0.375969 Eh
Thermal correction to Enthalpy 0.376913 Eh
Thermal correction to Gibbs Free Energy 0.293301 Eh
Sum of electronic and zero-point Energies -1357.497157 Eh
Sum of electronic and thermal Energies -1357.471450 Eh
Sum of electronic and thermal Enthalpies -1357.470506 Eh
Sum of electronic and thermal Free Energies -1357.554118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3753 5.7621 -0.0044 6.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8580 -157.2550 -160.2558 0.4363 -0.7427 -1.0239

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