GENERAL INFO

Title: 000290192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182784
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: -646.190207424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4898 -4.4625 0.1489 8.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3836 -67.0619 -81.1887 8.4055 -0.8019 0.1547

JOB |

Energies

Energy Value Units
SCF Done: -646.190176566 Eh
Zero-point correction 0.184454 Eh
Thermal correction to Energy 0.196852 Eh
Thermal correction to Enthalpy 0.197796 Eh
Thermal correction to Gibbs Free Energy 0.146078 Eh
Sum of electronic and zero-point Energies -646.005722 Eh
Sum of electronic and thermal Energies -645.993324 Eh
Sum of electronic and thermal Enthalpies -645.992380 Eh
Sum of electronic and thermal Free Energies -646.044098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8124 5.4432 -0.0057 8.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8611 -70.5366 -81.1690 -14.1628 0.3301 0.2147

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