GENERAL INFO

Title: 000239233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154112
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: -646.241621502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1254 -0.4239 -0.5770 5.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8094 -95.2404 -78.1997 -0.3889 -1.3708 7.9040

JOB |

Energies

Energy Value Units
SCF Done: -646.241590667 Eh
Zero-point correction 0.187173 Eh
Thermal correction to Energy 0.198685 Eh
Thermal correction to Enthalpy 0.199629 Eh
Thermal correction to Gibbs Free Energy 0.148443 Eh
Sum of electronic and zero-point Energies -646.054418 Eh
Sum of electronic and thermal Energies -646.042906 Eh
Sum of electronic and thermal Enthalpies -646.041962 Eh
Sum of electronic and thermal Free Energies -646.093148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1327 -0.3090 -0.5853 5.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1065 -96.9816 -76.4242 -0.1903 -1.2287 5.4584

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