GENERAL INFO

Title: 000167645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103343
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: -625.162471302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3912 2.6219 0.0018 4.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0982 -71.8318 -83.6853 4.2710 0.0184 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -625.162471392 Eh
Zero-point correction 0.174532 Eh
Thermal correction to Energy 0.185998 Eh
Thermal correction to Enthalpy 0.186942 Eh
Thermal correction to Gibbs Free Energy 0.136925 Eh
Sum of electronic and zero-point Energies -624.987939 Eh
Sum of electronic and thermal Energies -624.976474 Eh
Sum of electronic and thermal Enthalpies -624.975530 Eh
Sum of electronic and thermal Free Energies -625.025547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3910 -2.6222 -0.0035 4.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3404 -71.9163 -83.6853 -4.0331 -0.0188 0.0029

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