GENERAL INFO

Title: 000105343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 3
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: -740.967324590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8595 0.9907 -2.2970 6.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5079 -86.1245 -91.5643 4.0812 10.1122 -6.2188

JOB |

Energies

Energy Value Units
SCF Done: -740.967316616 Eh
Zero-point correction 0.244521 Eh
Thermal correction to Energy 0.260376 Eh
Thermal correction to Enthalpy 0.261320 Eh
Thermal correction to Gibbs Free Energy 0.198236 Eh
Sum of electronic and zero-point Energies -740.722796 Eh
Sum of electronic and thermal Energies -740.706941 Eh
Sum of electronic and thermal Enthalpies -740.705996 Eh
Sum of electronic and thermal Free Energies -740.769081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8766 -0.8525 2.3080 6.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5101 -85.4499 -91.6194 -4.5395 -10.7453 -5.6571

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