GENERAL INFO

Title: 000269959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N4O2
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: -837.587696910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 5.7377 -0.0435 5.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4396 -111.1812 -112.7970 0.1072 15.9458 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -837.587701646 Eh
Zero-point correction 0.318556 Eh
Thermal correction to Energy 0.336849 Eh
Thermal correction to Enthalpy 0.337793 Eh
Thermal correction to Gibbs Free Energy 0.268799 Eh
Sum of electronic and zero-point Energies -837.269146 Eh
Sum of electronic and thermal Energies -837.250853 Eh
Sum of electronic and thermal Enthalpies -837.249909 Eh
Sum of electronic and thermal Free Energies -837.318903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 5.7378 -0.0072 5.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9723 -108.8021 -113.2637 0.0069 15.6685 -0.0017

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