GENERAL INFO

Title: 000150138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100133
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: -644.959130179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1899 0.5510 1.5342 1.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6859 -73.9029 -83.5912 11.5612 3.3705 1.2199

JOB |

Energies

Energy Value Units
SCF Done: -644.959122192 Eh
Zero-point correction 0.161855 Eh
Thermal correction to Energy 0.173140 Eh
Thermal correction to Enthalpy 0.174084 Eh
Thermal correction to Gibbs Free Energy 0.124337 Eh
Sum of electronic and zero-point Energies -644.797267 Eh
Sum of electronic and thermal Energies -644.785982 Eh
Sum of electronic and thermal Enthalpies -644.785038 Eh
Sum of electronic and thermal Free Energies -644.834785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0648 0.7512 -1.4576 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6025 -74.4175 -84.2854 -12.0141 1.4651 0.8747

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