GENERAL INFO

Title: 000280568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4
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: -796.513604298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3493 -1.8532 0.2038 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7929 -98.2714 -94.3946 -19.6837 -0.4604 -0.9250

JOB |

Energies

Energy Value Units
SCF Done: -796.513599347 Eh
Zero-point correction 0.191623 Eh
Thermal correction to Energy 0.205967 Eh
Thermal correction to Enthalpy 0.206911 Eh
Thermal correction to Gibbs Free Energy 0.149421 Eh
Sum of electronic and zero-point Energies -796.321977 Eh
Sum of electronic and thermal Energies -796.307632 Eh
Sum of electronic and thermal Enthalpies -796.306688 Eh
Sum of electronic and thermal Free Energies -796.364179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3285 1.8657 -0.0982 1.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3928 -98.4759 -94.5088 19.4652 1.4985 -1.3204

Report data Creative Commons License
This HTML file Creative Commons License