GENERAL INFO

Title: 000070801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46796
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: -551.168211315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4343 3.1287 -1.1873 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8385 -65.6116 -80.3237 2.7645 -0.7521 0.0836

JOB |

Energies

Energy Value Units
SCF Done: -551.168211797 Eh
Zero-point correction 0.192210 Eh
Thermal correction to Energy 0.203839 Eh
Thermal correction to Enthalpy 0.204783 Eh
Thermal correction to Gibbs Free Energy 0.154645 Eh
Sum of electronic and zero-point Energies -550.976002 Eh
Sum of electronic and thermal Energies -550.964373 Eh
Sum of electronic and thermal Enthalpies -550.963428 Eh
Sum of electronic and thermal Free Energies -551.013567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 3.0852 -1.2807 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8592 -65.7638 -80.2990 2.5901 -0.8926 -0.3673

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