GENERAL INFO

Title: 000165069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103984
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: -721.577415194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 -0.7201 2.2676 2.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2017 -83.2174 -83.0216 -7.3223 -2.0415 0.2949

JOB |

Energies

Energy Value Units
SCF Done: -721.577420208 Eh
Zero-point correction 0.197690 Eh
Thermal correction to Energy 0.213532 Eh
Thermal correction to Enthalpy 0.214476 Eh
Thermal correction to Gibbs Free Energy 0.154365 Eh
Sum of electronic and zero-point Energies -721.379730 Eh
Sum of electronic and thermal Energies -721.363888 Eh
Sum of electronic and thermal Enthalpies -721.362944 Eh
Sum of electronic and thermal Free Energies -721.423055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 0.0104 2.3808 2.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7043 -83.5403 -83.6278 -7.7572 0.0031 0.0220

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