GENERAL INFO

Title: 000083360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -645.048854980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2233 0.8556 -0.3144 6.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9653 -92.4107 -79.9341 -1.1974 0.8654 1.5886

JOB |

Energies

Energy Value Units
SCF Done: -645.048868041 Eh
Zero-point correction 0.164429 Eh
Thermal correction to Energy 0.175357 Eh
Thermal correction to Enthalpy 0.176301 Eh
Thermal correction to Gibbs Free Energy 0.126935 Eh
Sum of electronic and zero-point Energies -644.884439 Eh
Sum of electronic and thermal Energies -644.873511 Eh
Sum of electronic and thermal Enthalpies -644.872567 Eh
Sum of electronic and thermal Free Energies -644.921933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2268 0.8628 -0.2093 6.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2448 -89.5672 -82.7946 1.5728 -0.0076 5.4708

Report data Creative Commons License
This HTML file Creative Commons License