GENERAL INFO

Title: 000192225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -644.244187735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1630 -1.4854 -1.1257 6.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6565 -71.6113 -64.5130 -0.7997 -5.1700 -1.6214

JOB |

Energies

Energy Value Units
SCF Done: -644.244169287 Eh
Zero-point correction 0.169907 Eh
Thermal correction to Energy 0.181659 Eh
Thermal correction to Enthalpy 0.182603 Eh
Thermal correction to Gibbs Free Energy 0.131347 Eh
Sum of electronic and zero-point Energies -644.074262 Eh
Sum of electronic and thermal Energies -644.062510 Eh
Sum of electronic and thermal Enthalpies -644.061566 Eh
Sum of electronic and thermal Free Energies -644.112822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1758 -1.0619 1.4818 6.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1119 -72.0046 -64.9291 -0.3258 -6.8681 0.9892

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