GENERAL INFO

Title: 000235134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137707
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: -645.362916215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8595 3.9155 0.1193 6.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2161 -75.4244 -69.0077 -5.5281 -0.1873 -0.1329

JOB |

Energies

Energy Value Units
SCF Done: -645.362927309 Eh
Zero-point correction 0.188213 Eh
Thermal correction to Energy 0.202104 Eh
Thermal correction to Enthalpy 0.203048 Eh
Thermal correction to Gibbs Free Energy 0.146291 Eh
Sum of electronic and zero-point Energies -645.174715 Eh
Sum of electronic and thermal Energies -645.160824 Eh
Sum of electronic and thermal Enthalpies -645.159879 Eh
Sum of electronic and thermal Free Energies -645.216636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7417 4.0011 -0.6840 6.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3461 -76.2023 -69.1421 -5.9471 0.7471 1.0556

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