GENERAL INFO

Title: 000245516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O4
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: -645.487723540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 1.5657 0.0073 1.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9267 -54.7550 -78.3802 0.0377 -11.0771 0.0954

JOB |

Energies

Energy Value Units
SCF Done: -645.487694251 Eh
Zero-point correction 0.191490 Eh
Thermal correction to Energy 0.205775 Eh
Thermal correction to Enthalpy 0.206719 Eh
Thermal correction to Gibbs Free Energy 0.146958 Eh
Sum of electronic and zero-point Energies -645.296204 Eh
Sum of electronic and thermal Energies -645.281919 Eh
Sum of electronic and thermal Enthalpies -645.280975 Eh
Sum of electronic and thermal Free Energies -645.340736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 1.5660 -0.0002 1.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8825 -54.7820 -76.4261 0.0018 -11.8855 0.0019

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