GENERAL INFO

Title: 000292475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2
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: -646.247580738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8235 -0.9858 -0.0330 5.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6010 -89.5294 -83.4313 -4.1494 -0.1660 -0.2615

JOB |

Energies

Energy Value Units
SCF Done: -646.247579438 Eh
Zero-point correction 0.184446 Eh
Thermal correction to Energy 0.197355 Eh
Thermal correction to Enthalpy 0.198299 Eh
Thermal correction to Gibbs Free Energy 0.145653 Eh
Sum of electronic and zero-point Energies -646.063134 Eh
Sum of electronic and thermal Energies -646.050225 Eh
Sum of electronic and thermal Enthalpies -646.049280 Eh
Sum of electronic and thermal Free Energies -646.101926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8159 -1.0303 0.0085 5.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7295 -89.4729 -83.4202 -4.3898 0.0236 -0.0223

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