GENERAL INFO

Title: 000225064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4O4
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: -1064.12923539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6241 -4.1550 -0.3723 5.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0408 -128.9911 -135.0464 -0.1299 7.2858 6.4266

JOB |

Energies

Energy Value Units
SCF Done: -1064.12910510 Eh
Zero-point correction 0.337545 Eh
Thermal correction to Energy 0.360436 Eh
Thermal correction to Enthalpy 0.361380 Eh
Thermal correction to Gibbs Free Energy 0.277388 Eh
Sum of electronic and zero-point Energies -1063.791560 Eh
Sum of electronic and thermal Energies -1063.768669 Eh
Sum of electronic and thermal Enthalpies -1063.767725 Eh
Sum of electronic and thermal Free Energies -1063.851717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8098 3.8895 -0.9461 5.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2072 -124.8908 -139.8356 -3.0571 -6.2158 2.3346

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