GENERAL INFO

Title: 000012029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6719
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: -719.018430734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 6.2418 -0.0011 6.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8945 -81.9014 -78.8536 0.0005 -0.0017 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -719.018430735 Eh
Zero-point correction 0.155778 Eh
Thermal correction to Energy 0.167719 Eh
Thermal correction to Enthalpy 0.168664 Eh
Thermal correction to Gibbs Free Energy 0.116140 Eh
Sum of electronic and zero-point Energies -718.862653 Eh
Sum of electronic and thermal Energies -718.850711 Eh
Sum of electronic and thermal Enthalpies -718.849767 Eh
Sum of electronic and thermal Free Energies -718.902291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -6.2418 -0.0002 6.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8945 -81.7620 -78.8536 -0.0001 -0.0003 -0.0033

Report data Creative Commons License
This HTML file Creative Commons License