GENERAL INFO

Title: 000074333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42253
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: -644.972841756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4784 0.4131 0.1330 2.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6115 -89.9703 -82.0354 -14.0590 -3.4251 -5.1015

JOB |

Energies

Energy Value Units
SCF Done: -644.972844754 Eh
Zero-point correction 0.162124 Eh
Thermal correction to Energy 0.173347 Eh
Thermal correction to Enthalpy 0.174291 Eh
Thermal correction to Gibbs Free Energy 0.124270 Eh
Sum of electronic and zero-point Energies -644.810721 Eh
Sum of electronic and thermal Energies -644.799498 Eh
Sum of electronic and thermal Enthalpies -644.798553 Eh
Sum of electronic and thermal Free Energies -644.848575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4721 -0.4462 0.1418 2.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9335 -89.4838 -82.1270 -14.2638 3.5878 5.1109

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