GENERAL INFO

Title: 000097365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3
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: -551.207346297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6384 3.9312 -0.0104 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0979 -74.9341 -80.3030 -1.4695 -0.4796 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -551.207342797 Eh
Zero-point correction 0.191606 Eh
Thermal correction to Energy 0.203375 Eh
Thermal correction to Enthalpy 0.204319 Eh
Thermal correction to Gibbs Free Energy 0.154249 Eh
Sum of electronic and zero-point Energies -551.015737 Eh
Sum of electronic and thermal Energies -551.003968 Eh
Sum of electronic and thermal Enthalpies -551.003024 Eh
Sum of electronic and thermal Free Energies -551.053094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5929 3.9499 -0.0100 4.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0062 -75.1259 -80.3102 -1.1486 -0.0541 0.0167

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