GENERAL INFO

Title: 000152224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -719.089690721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6381 -2.1633 -0.2052 6.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2118 -78.4649 -80.6190 -4.6500 -4.9709 -1.4405

JOB |

Energies

Energy Value Units
SCF Done: -719.089664709 Eh
Zero-point correction 0.156247 Eh
Thermal correction to Energy 0.168905 Eh
Thermal correction to Enthalpy 0.169850 Eh
Thermal correction to Gibbs Free Energy 0.115442 Eh
Sum of electronic and zero-point Energies -718.933417 Eh
Sum of electronic and thermal Energies -718.920759 Eh
Sum of electronic and thermal Enthalpies -718.919815 Eh
Sum of electronic and thermal Free Energies -718.974223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6001 1.9792 1.1086 6.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3853 -77.5847 -81.3475 1.2512 6.9551 0.3478

Report data Creative Commons License
This HTML file Creative Commons License