GENERAL INFO

Title: 000152364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -683.441313059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1364 -2.0998 -1.3475 2.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5566 -81.8543 -83.5117 8.6020 0.8122 3.7900

JOB |

Energies

Energy Value Units
SCF Done: -683.441323440 Eh
Zero-point correction 0.191792 Eh
Thermal correction to Energy 0.207200 Eh
Thermal correction to Enthalpy 0.208144 Eh
Thermal correction to Gibbs Free Energy 0.146766 Eh
Sum of electronic and zero-point Energies -683.249532 Eh
Sum of electronic and thermal Energies -683.234124 Eh
Sum of electronic and thermal Enthalpies -683.233179 Eh
Sum of electronic and thermal Free Energies -683.294557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2690 -1.6214 -1.8821 2.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8086 -85.3218 -81.4801 7.2876 2.3812 2.7895

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