GENERAL INFO

Title: 000219686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O5
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: -871.584287060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4943 -0.1793 -0.1011 1.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5627 -123.0138 -98.0446 -3.8903 -1.7847 -5.2388

JOB |

Energies

Energy Value Units
SCF Done: -871.584284145 Eh
Zero-point correction 0.193353 Eh
Thermal correction to Energy 0.209080 Eh
Thermal correction to Enthalpy 0.210024 Eh
Thermal correction to Gibbs Free Energy 0.148056 Eh
Sum of electronic and zero-point Energies -871.390931 Eh
Sum of electronic and thermal Energies -871.375204 Eh
Sum of electronic and thermal Enthalpies -871.374260 Eh
Sum of electronic and thermal Free Energies -871.436228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4747 0.3161 0.0197 1.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5401 -123.0326 -97.0272 8.3315 0.2050 -0.0613

Report data Creative Commons License
This HTML file Creative Commons License