GENERAL INFO

Title: 000095239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -721.616376742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6554 -1.7748 -0.6196 1.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2347 -90.9328 -84.8921 -4.1963 -4.8333 -3.6367

JOB |

Energies

Energy Value Units
SCF Done: -721.616312705 Eh
Zero-point correction 0.203858 Eh
Thermal correction to Energy 0.218221 Eh
Thermal correction to Enthalpy 0.219165 Eh
Thermal correction to Gibbs Free Energy 0.162067 Eh
Sum of electronic and zero-point Energies -721.412455 Eh
Sum of electronic and thermal Energies -721.398092 Eh
Sum of electronic and thermal Enthalpies -721.397147 Eh
Sum of electronic and thermal Free Energies -721.454246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5355 1.8122 -0.6270 1.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0900 -89.9243 -86.1801 -3.5314 5.7335 3.6732

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