GENERAL INFO

Title: 000097064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63844
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: -646.188091500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3287 1.0517 -0.8257 2.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1406 -100.8136 -72.0762 0.2074 -4.2820 -1.8993

JOB |

Energies

Energy Value Units
SCF Done: -646.188023762 Eh
Zero-point correction 0.184522 Eh
Thermal correction to Energy 0.196741 Eh
Thermal correction to Enthalpy 0.197685 Eh
Thermal correction to Gibbs Free Energy 0.143609 Eh
Sum of electronic and zero-point Energies -646.003502 Eh
Sum of electronic and thermal Energies -645.991283 Eh
Sum of electronic and thermal Enthalpies -645.990338 Eh
Sum of electronic and thermal Free Energies -646.044415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3711 0.2768 1.2291 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5707 -92.4513 -80.3554 3.7942 -2.5495 -13.0958

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