GENERAL INFO

Title: 000069745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -759.527725590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1208 5.0756 -1.1810 6.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8506 -95.0147 -82.8791 9.0954 -1.7010 -1.7709

JOB |

Energies

Energy Value Units
SCF Done: -759.527703445 Eh
Zero-point correction 0.208357 Eh
Thermal correction to Energy 0.223015 Eh
Thermal correction to Enthalpy 0.223959 Eh
Thermal correction to Gibbs Free Energy 0.165449 Eh
Sum of electronic and zero-point Energies -759.319346 Eh
Sum of electronic and thermal Energies -759.304688 Eh
Sum of electronic and thermal Enthalpies -759.303744 Eh
Sum of electronic and thermal Free Energies -759.362254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0931 -4.0350 3.3326 6.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7367 -93.7074 -83.7862 -6.9122 5.4099 3.6269

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