GENERAL INFO

Title: 000002599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144
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: -625.099584291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4103 -9.0961 0.0009 9.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0619 -75.3224 -83.9046 2.0495 0.0041 -0.0173

JOB |

Energies

Energy Value Units
SCF Done: -625.099595610 Eh
Zero-point correction 0.173410 Eh
Thermal correction to Energy 0.185560 Eh
Thermal correction to Enthalpy 0.186504 Eh
Thermal correction to Gibbs Free Energy 0.134771 Eh
Sum of electronic and zero-point Energies -624.926186 Eh
Sum of electronic and thermal Energies -624.914035 Eh
Sum of electronic and thermal Enthalpies -624.913091 Eh
Sum of electronic and thermal Free Energies -624.964825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5136 9.0909 -0.0009 9.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0304 -76.5640 -83.9049 -1.3587 -0.0043 -0.0160

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