GENERAL INFO

Title: 000221490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O4
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: -1024.62084544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6298 0.0510 3.0423 9.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5576 -137.1642 -124.6038 4.0304 1.5533 6.6009

JOB |

Energies

Energy Value Units
SCF Done: -1024.62076384 Eh
Zero-point correction 0.305213 Eh
Thermal correction to Energy 0.326559 Eh
Thermal correction to Enthalpy 0.327503 Eh
Thermal correction to Gibbs Free Energy 0.249737 Eh
Sum of electronic and zero-point Energies -1024.315551 Eh
Sum of electronic and thermal Energies -1024.294205 Eh
Sum of electronic and thermal Enthalpies -1024.293260 Eh
Sum of electronic and thermal Free Energies -1024.371027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5581 -0.0046 -3.2396 9.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6465 -138.4195 -123.5240 -4.3971 2.9423 -5.2162

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