GENERAL INFO

Title: 000017295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 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: -625.137731490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5415 -7.8587 0.1703 9.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5736 -78.9971 -83.0530 -18.2868 -0.3149 0.6119

JOB |

Energies

Energy Value Units
SCF Done: -625.137734142 Eh
Zero-point correction 0.173582 Eh
Thermal correction to Energy 0.185437 Eh
Thermal correction to Enthalpy 0.186381 Eh
Thermal correction to Gibbs Free Energy 0.134100 Eh
Sum of electronic and zero-point Energies -624.964152 Eh
Sum of electronic and thermal Energies -624.952297 Eh
Sum of electronic and thermal Enthalpies -624.951353 Eh
Sum of electronic and thermal Free Energies -625.003634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4178 7.9099 0.7594 9.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3734 -80.0525 -83.2438 -18.0574 -1.1031 -1.3074

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