GENERAL INFO

Title: 000240621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149494
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: -721.333013149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 -1.5463 2.1395 2.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4643 -85.3827 -90.2116 -8.8417 13.5130 10.8548

JOB |

Energies

Energy Value Units
SCF Done: -721.333020895 Eh
Zero-point correction 0.187473 Eh
Thermal correction to Energy 0.201530 Eh
Thermal correction to Enthalpy 0.202474 Eh
Thermal correction to Gibbs Free Energy 0.142633 Eh
Sum of electronic and zero-point Energies -721.145548 Eh
Sum of electronic and thermal Energies -721.131491 Eh
Sum of electronic and thermal Enthalpies -721.130547 Eh
Sum of electronic and thermal Free Energies -721.190388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3910 -2.1601 -1.5440 2.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6221 -90.7776 -83.1147 12.0891 10.3780 -9.4293

Report data Creative Commons License
This HTML file Creative Commons License