GENERAL INFO

Title: 000262991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O2
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: -738.277765478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4827 2.1224 -4.3632 5.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1634 -114.2805 -103.4410 0.0892 -2.9487 -6.1190

JOB |

Energies

Energy Value Units
SCF Done: -738.277709975 Eh
Zero-point correction 0.181698 Eh
Thermal correction to Energy 0.195783 Eh
Thermal correction to Enthalpy 0.196727 Eh
Thermal correction to Gibbs Free Energy 0.140613 Eh
Sum of electronic and zero-point Energies -738.096012 Eh
Sum of electronic and thermal Energies -738.081927 Eh
Sum of electronic and thermal Enthalpies -738.080983 Eh
Sum of electronic and thermal Free Energies -738.137097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0205 -1.1288 -5.0275 5.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3673 -116.4561 -102.2200 -1.8445 2.0354 2.6482

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