GENERAL INFO

Title: 000086674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 5
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: -720.582976854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9673 -1.9172 0.6723 2.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6292 -80.8320 -79.4265 -2.4726 -5.0455 2.9781

JOB |

Energies

Energy Value Units
SCF Done: -720.582971210 Eh
Zero-point correction 0.194545 Eh
Thermal correction to Energy 0.209316 Eh
Thermal correction to Enthalpy 0.210260 Eh
Thermal correction to Gibbs Free Energy 0.151594 Eh
Sum of electronic and zero-point Energies -720.388426 Eh
Sum of electronic and thermal Energies -720.373655 Eh
Sum of electronic and thermal Enthalpies -720.372711 Eh
Sum of electronic and thermal Free Energies -720.431378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0002 1.9318 -0.5747 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3167 -81.2929 -79.2544 1.6271 4.7608 2.7351

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