GENERAL INFO

Title: 000205651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N3O
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: -474.404170794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6603 1.0933 3.9624 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3607 -54.7833 -53.4706 -6.0836 -4.3048 0.6576

JOB |

Energies

Energy Value Units
SCF Done: -474.404163229 Eh
Zero-point correction 0.184132 Eh
Thermal correction to Energy 0.195011 Eh
Thermal correction to Enthalpy 0.195955 Eh
Thermal correction to Gibbs Free Energy 0.147067 Eh
Sum of electronic and zero-point Energies -474.220031 Eh
Sum of electronic and thermal Energies -474.209153 Eh
Sum of electronic and thermal Enthalpies -474.208208 Eh
Sum of electronic and thermal Free Energies -474.257096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9342 1.2746 -3.7269 5.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7224 -54.9401 -53.8070 5.6682 -3.9561 -0.6098

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