GENERAL INFO

Title: 000194618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115368
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: -721.542811924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6246 2.3359 0.4198 3.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4070 -81.7610 -76.1983 4.2935 4.0111 -2.0574

JOB |

Energies

Energy Value Units
SCF Done: -721.542813485 Eh
Zero-point correction 0.203434 Eh
Thermal correction to Energy 0.217197 Eh
Thermal correction to Enthalpy 0.218141 Eh
Thermal correction to Gibbs Free Energy 0.160962 Eh
Sum of electronic and zero-point Energies -721.339379 Eh
Sum of electronic and thermal Energies -721.325617 Eh
Sum of electronic and thermal Enthalpies -721.324673 Eh
Sum of electronic and thermal Free Energies -721.381852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6431 -2.3481 -0.1496 3.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8235 -82.1057 -75.8911 -4.8306 -3.8687 -1.2949

Report data Creative Commons License
This HTML file Creative Commons License