GENERAL INFO

Title: 000199205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 2
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: -646.126140775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4334 -2.7550 -0.9927 8.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9901 -77.7483 -81.7970 -3.7646 -0.8335 -4.6087

JOB |

Energies

Energy Value Units
SCF Done: -646.126140910 Eh
Zero-point correction 0.181324 Eh
Thermal correction to Energy 0.194168 Eh
Thermal correction to Enthalpy 0.195112 Eh
Thermal correction to Gibbs Free Energy 0.141161 Eh
Sum of electronic and zero-point Energies -645.944817 Eh
Sum of electronic and thermal Energies -645.931973 Eh
Sum of electronic and thermal Enthalpies -645.931029 Eh
Sum of electronic and thermal Free Energies -645.984980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3909 2.9069 0.9162 8.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2085 -78.3497 -81.5276 4.5290 0.4120 -4.6536

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