GENERAL INFO

Title: 000245167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148649
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: -570.251718276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5900 3.8581 -2.4257 4.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5513 -69.8500 -73.3842 -2.1237 3.4179 2.9942

JOB |

Energies

Energy Value Units
SCF Done: -570.251666395 Eh
Zero-point correction 0.183882 Eh
Thermal correction to Energy 0.196808 Eh
Thermal correction to Enthalpy 0.197752 Eh
Thermal correction to Gibbs Free Energy 0.142546 Eh
Sum of electronic and zero-point Energies -570.067785 Eh
Sum of electronic and thermal Energies -570.054859 Eh
Sum of electronic and thermal Enthalpies -570.053915 Eh
Sum of electronic and thermal Free Energies -570.109120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4326 -4.2060 -1.8001 4.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3365 -75.2592 -68.5579 3.8110 0.9219 0.3096

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