GENERAL INFO

Title: 000071852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 7 O 1
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: -843.915325769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4788 2.3528 -0.0674 3.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0272 -89.8477 -108.8636 -6.5306 -0.1657 -0.5279

JOB |

Energies

Energy Value Units
SCF Done: -843.915331731 Eh
Zero-point correction 0.197133 Eh
Thermal correction to Energy 0.211563 Eh
Thermal correction to Enthalpy 0.212507 Eh
Thermal correction to Gibbs Free Energy 0.155834 Eh
Sum of electronic and zero-point Energies -843.718199 Eh
Sum of electronic and thermal Energies -843.703769 Eh
Sum of electronic and thermal Enthalpies -843.702825 Eh
Sum of electronic and thermal Free Energies -843.759497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4524 2.3813 0.0011 3.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8029 -89.9275 -108.8803 6.2606 0.0041 0.0064

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