GENERAL INFO

Title: 000248058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O
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: -760.102927634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6605 8.8957 0.6573 8.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6449 -100.8269 -101.5426 29.6427 2.2676 0.8262

JOB |

Energies

Energy Value Units
SCF Done: -760.102951474 Eh
Zero-point correction 0.272129 Eh
Thermal correction to Energy 0.286799 Eh
Thermal correction to Enthalpy 0.287743 Eh
Thermal correction to Gibbs Free Energy 0.229607 Eh
Sum of electronic and zero-point Energies -759.830822 Eh
Sum of electronic and thermal Energies -759.816153 Eh
Sum of electronic and thermal Enthalpies -759.815209 Eh
Sum of electronic and thermal Free Energies -759.873345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6282 -8.8963 -0.6788 8.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7729 -100.3048 -101.8884 30.4442 1.7933 -1.5350

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