GENERAL INFO

Title: 000076045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 1
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: -552.566013585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3709 4.8240 -1.1454 5.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6429 -72.0550 -73.7383 -14.1403 7.6736 0.5961

JOB |

Energies

Energy Value Units
SCF Done: -552.565990866 Eh
Zero-point correction 0.228322 Eh
Thermal correction to Energy 0.241198 Eh
Thermal correction to Enthalpy 0.242142 Eh
Thermal correction to Gibbs Free Energy 0.188383 Eh
Sum of electronic and zero-point Energies -552.337669 Eh
Sum of electronic and thermal Energies -552.324793 Eh
Sum of electronic and thermal Enthalpies -552.323849 Eh
Sum of electronic and thermal Free Energies -552.377607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3828 -4.9304 0.4402 5.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6915 -72.7014 -73.7131 15.4380 -5.2925 1.0046

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