GENERAL INFO

Title: 000022234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13802
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: -645.509692597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4685 1.7310 -2.9969 3.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1869 -67.6952 -71.3797 12.2877 4.6866 6.1684

JOB |

Energies

Energy Value Units
SCF Done: -645.509692702 Eh
Zero-point correction 0.191754 Eh
Thermal correction to Energy 0.205739 Eh
Thermal correction to Enthalpy 0.206683 Eh
Thermal correction to Gibbs Free Energy 0.148750 Eh
Sum of electronic and zero-point Energies -645.317939 Eh
Sum of electronic and thermal Energies -645.303954 Eh
Sum of electronic and thermal Enthalpies -645.303010 Eh
Sum of electronic and thermal Free Energies -645.360943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4666 1.5383 -3.1013 3.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8038 -66.2290 -72.6213 12.7267 3.7602 6.2239

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