GENERAL INFO

Title: 000016545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12348
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: -551.158777965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2975 -0.0016 -0.0250 0.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0874 -74.0148 -80.2405 -0.2273 -0.7912 -0.1091

JOB |

Energies

Energy Value Units
SCF Done: -551.158776041 Eh
Zero-point correction 0.192065 Eh
Thermal correction to Energy 0.203549 Eh
Thermal correction to Enthalpy 0.204494 Eh
Thermal correction to Gibbs Free Energy 0.154747 Eh
Sum of electronic and zero-point Energies -550.966711 Eh
Sum of electronic and thermal Energies -550.955227 Eh
Sum of electronic and thermal Enthalpies -550.954283 Eh
Sum of electronic and thermal Free Energies -551.004029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2981 0.0018 0.0171 0.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1474 -74.0151 -80.2653 -0.0029 -0.0292 -0.0038

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