GENERAL INFO

Title: 000146916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -588.501744557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9841 1.9540 -1.3199 2.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1635 -67.0886 -72.0494 -5.1335 7.9588 0.8906

JOB |

Energies

Energy Value Units
SCF Done: -588.501692877 Eh
Zero-point correction 0.205890 Eh
Thermal correction to Energy 0.217967 Eh
Thermal correction to Enthalpy 0.218911 Eh
Thermal correction to Gibbs Free Energy 0.165539 Eh
Sum of electronic and zero-point Energies -588.295803 Eh
Sum of electronic and thermal Energies -588.283726 Eh
Sum of electronic and thermal Enthalpies -588.282782 Eh
Sum of electronic and thermal Free Energies -588.336153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0156 -0.9170 2.1580 2.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5461 -67.9941 -72.0950 -0.3880 -9.3562 -2.1436

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