GENERAL INFO

Title: 000279058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3
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: -721.324603493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5858 3.8196 -0.4746 4.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9483 -92.1016 -86.1436 6.2951 -0.5724 1.0046

JOB |

Energies

Energy Value Units
SCF Done: -721.324562549 Eh
Zero-point correction 0.184250 Eh
Thermal correction to Energy 0.198615 Eh
Thermal correction to Enthalpy 0.199559 Eh
Thermal correction to Gibbs Free Energy 0.141562 Eh
Sum of electronic and zero-point Energies -721.140313 Eh
Sum of electronic and thermal Energies -721.125947 Eh
Sum of electronic and thermal Enthalpies -721.125003 Eh
Sum of electronic and thermal Free Energies -721.183000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2502 3.9708 -0.0076 4.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2329 -92.1742 -85.9878 7.3074 0.0857 -0.0101

Report data Creative Commons License
This HTML file Creative Commons License