GENERAL INFO

Title: 000250768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N4O3
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: -952.118867721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5411 -1.8185 -4.9260 7.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2890 -129.7768 -117.5789 -18.6510 -0.6143 1.6784

JOB |

Energies

Energy Value Units
SCF Done: -952.118873920 Eh
Zero-point correction 0.349197 Eh
Thermal correction to Energy 0.371626 Eh
Thermal correction to Enthalpy 0.372570 Eh
Thermal correction to Gibbs Free Energy 0.296474 Eh
Sum of electronic and zero-point Energies -951.769676 Eh
Sum of electronic and thermal Energies -951.747248 Eh
Sum of electronic and thermal Enthalpies -951.746304 Eh
Sum of electronic and thermal Free Energies -951.822400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6026 1.7421 -4.8839 7.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1064 -130.1725 -117.4673 -18.4648 0.8835 -1.2689

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