GENERAL INFO

Title: 000148031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80475
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: -644.971897291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9875 0.1544 -0.1430 4.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6460 -73.2779 -84.6393 1.4745 0.1053 -0.1741

JOB |

Energies

Energy Value Units
SCF Done: -644.971906241 Eh
Zero-point correction 0.162183 Eh
Thermal correction to Energy 0.173349 Eh
Thermal correction to Enthalpy 0.174293 Eh
Thermal correction to Gibbs Free Energy 0.124813 Eh
Sum of electronic and zero-point Energies -644.809723 Eh
Sum of electronic and thermal Energies -644.798557 Eh
Sum of electronic and thermal Enthalpies -644.797613 Eh
Sum of electronic and thermal Free Energies -644.847093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9917 -0.0395 -0.0001 4.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2938 -73.4085 -84.6313 -2.1476 -0.0032 0.0079

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