GENERAL INFO

Title: 000159907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96362
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: -721.616693630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5741 -3.5422 4.2292 7.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2716 -77.3960 -78.4271 8.5887 6.6671 0.8698

JOB |

Energies

Energy Value Units
SCF Done: -721.616675047 Eh
Zero-point correction 0.203983 Eh
Thermal correction to Energy 0.218223 Eh
Thermal correction to Enthalpy 0.219167 Eh
Thermal correction to Gibbs Free Energy 0.160199 Eh
Sum of electronic and zero-point Energies -721.412692 Eh
Sum of electronic and thermal Energies -721.398452 Eh
Sum of electronic and thermal Enthalpies -721.397508 Eh
Sum of electronic and thermal Free Energies -721.456476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7461 -4.5058 -2.9197 7.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5841 -78.1175 -79.1152 -6.3756 8.2995 -1.9728

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