GENERAL INFO

Title: 000083365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 4
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: -645.458085079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -2.6074 -0.0862 2.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3390 -79.3827 -71.7829 -0.3787 0.3644 -7.2744

JOB |

Energies

Energy Value Units
SCF Done: -645.458061392 Eh
Zero-point correction 0.194182 Eh
Thermal correction to Energy 0.206590 Eh
Thermal correction to Enthalpy 0.207534 Eh
Thermal correction to Gibbs Free Energy 0.154314 Eh
Sum of electronic and zero-point Energies -645.263880 Eh
Sum of electronic and thermal Energies -645.251471 Eh
Sum of electronic and thermal Enthalpies -645.250527 Eh
Sum of electronic and thermal Free Energies -645.303747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2770 2.5938 0.0001 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4903 -79.9154 -71.3065 -0.9337 0.3973 6.9526

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