GENERAL INFO

Title: 000238051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O3
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: -570.341589128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4233 -0.5665 2.5545 2.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3369 -67.8245 -66.0316 -6.4443 13.2806 1.5236

JOB |

Energies

Energy Value Units
SCF Done: -570.341624662 Eh
Zero-point correction 0.186524 Eh
Thermal correction to Energy 0.199462 Eh
Thermal correction to Enthalpy 0.200406 Eh
Thermal correction to Gibbs Free Energy 0.146084 Eh
Sum of electronic and zero-point Energies -570.155101 Eh
Sum of electronic and thermal Energies -570.142162 Eh
Sum of electronic and thermal Enthalpies -570.141218 Eh
Sum of electronic and thermal Free Energies -570.195541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2875 -1.7885 1.9349 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4954 -64.5168 -70.8910 7.5237 -11.6173 -0.0038

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