GENERAL INFO

Title: 000095715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60714
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: -646.062084147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0002 0.0000 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3914 -88.6489 -84.8509 -14.4438 3.8993 5.8087

JOB |

Energies

Energy Value Units
SCF Done: -646.062098347 Eh
Zero-point correction 0.181398 Eh
Thermal correction to Energy 0.194162 Eh
Thermal correction to Enthalpy 0.195106 Eh
Thermal correction to Gibbs Free Energy 0.141803 Eh
Sum of electronic and zero-point Energies -645.880701 Eh
Sum of electronic and thermal Energies -645.867937 Eh
Sum of electronic and thermal Enthalpies -645.866992 Eh
Sum of electronic and thermal Free Energies -645.920295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0001 0.0001 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0118 -91.7471 -81.1311 -15.3651 -4.1123 -0.7102

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