GENERAL INFO

Title: 000229768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O2
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: -891.797895789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1245 0.8713 -0.6593 7.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5380 -115.4687 -113.5262 -2.6472 1.1079 -0.5104

JOB |

Energies

Energy Value Units
SCF Done: -891.797879704 Eh
Zero-point correction 0.310854 Eh
Thermal correction to Energy 0.331404 Eh
Thermal correction to Enthalpy 0.332349 Eh
Thermal correction to Gibbs Free Energy 0.261602 Eh
Sum of electronic and zero-point Energies -891.487026 Eh
Sum of electronic and thermal Energies -891.466475 Eh
Sum of electronic and thermal Enthalpies -891.465531 Eh
Sum of electronic and thermal Free Energies -891.536278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1153 1.0010 -0.5692 7.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1478 -115.3959 -113.5871 -2.4529 0.9141 -0.5744

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