GENERAL INFO

Title: 000150139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100132
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: -644.961182116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 1.3261 -1.5340 2.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3497 -67.8139 -83.3772 -8.3965 3.0258 -1.9655

JOB |

Energies

Energy Value Units
SCF Done: -644.961170516 Eh
Zero-point correction 0.161926 Eh
Thermal correction to Energy 0.173198 Eh
Thermal correction to Enthalpy 0.174142 Eh
Thermal correction to Gibbs Free Energy 0.124478 Eh
Sum of electronic and zero-point Energies -644.799244 Eh
Sum of electronic and thermal Energies -644.787973 Eh
Sum of electronic and thermal Enthalpies -644.787029 Eh
Sum of electronic and thermal Free Energies -644.836692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0714 1.5166 -1.3462 2.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4467 -67.8672 -84.1957 -9.2257 2.1008 0.8915

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