GENERAL INFO

Title: 000235133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137708
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: -645.354510044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7760 3.7504 -0.0053 6.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9670 -76.9783 -68.7183 -5.6340 0.0076 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -645.354509196 Eh
Zero-point correction 0.187981 Eh
Thermal correction to Energy 0.200217 Eh
Thermal correction to Enthalpy 0.201161 Eh
Thermal correction to Gibbs Free Energy 0.149466 Eh
Sum of electronic and zero-point Energies -645.166528 Eh
Sum of electronic and thermal Energies -645.154293 Eh
Sum of electronic and thermal Enthalpies -645.153348 Eh
Sum of electronic and thermal Free Energies -645.205044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7616 3.7685 -0.0010 6.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6820 -77.4034 -68.7183 6.1562 -0.0027 0.0049

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