GENERAL INFO

Title: 000255071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.372330622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8011 -4.5180 -0.2884 4.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2440 -85.8410 -96.2458 -10.4992 -3.1841 4.3004

JOB |

Energies

Energy Value Units
SCF Done: -797.372301079 Eh
Zero-point correction 0.197284 Eh
Thermal correction to Energy 0.212166 Eh
Thermal correction to Enthalpy 0.213110 Eh
Thermal correction to Gibbs Free Energy 0.153804 Eh
Sum of electronic and zero-point Energies -797.175017 Eh
Sum of electronic and thermal Energies -797.160135 Eh
Sum of electronic and thermal Enthalpies -797.159191 Eh
Sum of electronic and thermal Free Energies -797.218497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1176 -4.2863 -0.9392 4.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2023 -88.9926 -94.7925 -9.7371 -4.9234 5.1750

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