GENERAL INFO

Title: 000222879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132279
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: -570.311286289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0528 0.6232 1.5263 1.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5141 -70.8298 -65.6606 8.2337 1.1643 -1.6368

JOB |

Energies

Energy Value Units
SCF Done: -570.311268327 Eh
Zero-point correction 0.186751 Eh
Thermal correction to Energy 0.199953 Eh
Thermal correction to Enthalpy 0.200897 Eh
Thermal correction to Gibbs Free Energy 0.143911 Eh
Sum of electronic and zero-point Energies -570.124517 Eh
Sum of electronic and thermal Energies -570.111315 Eh
Sum of electronic and thermal Enthalpies -570.110371 Eh
Sum of electronic and thermal Free Energies -570.167357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0486 0.8391 -1.4194 1.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7806 -72.0354 -65.1531 -7.9222 -0.0845 0.6951

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