GENERAL INFO

Title: 000095700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -550.441156048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9000 3.6676 2.0955 4.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1635 -60.9284 -65.0987 -14.9956 -0.4593 -0.2099

JOB |

Energies

Energy Value Units
SCF Done: -550.441068018 Eh
Zero-point correction 0.201761 Eh
Thermal correction to Energy 0.213339 Eh
Thermal correction to Enthalpy 0.214283 Eh
Thermal correction to Gibbs Free Energy 0.162724 Eh
Sum of electronic and zero-point Energies -550.239307 Eh
Sum of electronic and thermal Energies -550.227729 Eh
Sum of electronic and thermal Enthalpies -550.226785 Eh
Sum of electronic and thermal Free Energies -550.278344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8406 -4.0423 1.3142 4.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7370 -60.6783 -64.8905 -14.6495 -2.4156 1.4094

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