GENERAL INFO

Title: 000181502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106118
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: -625.112161005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0160 -5.5792 -0.7517 5.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4702 -84.1352 -83.8939 -14.3847 -1.2782 -0.7700

JOB |

Energies

Energy Value Units
SCF Done: -625.112160754 Eh
Zero-point correction 0.173642 Eh
Thermal correction to Energy 0.184664 Eh
Thermal correction to Enthalpy 0.185609 Eh
Thermal correction to Gibbs Free Energy 0.134524 Eh
Sum of electronic and zero-point Energies -624.938519 Eh
Sum of electronic and thermal Energies -624.927496 Eh
Sum of electronic and thermal Enthalpies -624.926552 Eh
Sum of electronic and thermal Free Energies -624.977636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1069 -5.5963 -0.0100 5.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4040 -84.3842 -83.7033 13.5089 0.1217 -0.0491

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