GENERAL INFO

Title: 000004471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 4 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -645.428148826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6467 -0.1211 0.0813 4.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2798 -61.6915 -61.3471 4.7700 -7.5646 2.4872

JOB |

Energies

Energy Value Units
SCF Done: -645.428122127 Eh
Zero-point correction 0.259766 Eh
Thermal correction to Energy 0.274347 Eh
Thermal correction to Enthalpy 0.275291 Eh
Thermal correction to Gibbs Free Energy 0.218898 Eh
Sum of electronic and zero-point Energies -645.168356 Eh
Sum of electronic and thermal Energies -645.153775 Eh
Sum of electronic and thermal Enthalpies -645.152831 Eh
Sum of electronic and thermal Free Energies -645.209224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5229 1.1499 0.3453 2.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1482 -58.9029 -65.1430 2.2815 -6.9454 0.5741

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