GENERAL INFO

Title: 000226069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O2
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: -875.746788552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8343 -4.9125 -1.8947 5.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7228 -128.1741 -107.6040 -25.3847 1.9408 -4.0122

JOB |

Energies

Energy Value Units
SCF Done: -875.746786206 Eh
Zero-point correction 0.325247 Eh
Thermal correction to Energy 0.344455 Eh
Thermal correction to Enthalpy 0.345399 Eh
Thermal correction to Gibbs Free Energy 0.277517 Eh
Sum of electronic and zero-point Energies -875.421540 Eh
Sum of electronic and thermal Energies -875.402331 Eh
Sum of electronic and thermal Enthalpies -875.401387 Eh
Sum of electronic and thermal Free Energies -875.469270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5286 -5.2999 -0.2200 5.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8381 -126.4962 -107.0977 26.8481 12.9309 -2.7165

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