GENERAL INFO

Title: 000278832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3
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: -1010.58560127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7844 3.4158 -0.0029 4.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5239 -81.8406 -91.7453 -8.6160 0.0026 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1010.58556800 Eh
Zero-point correction 0.181985 Eh
Thermal correction to Energy 0.194889 Eh
Thermal correction to Enthalpy 0.195833 Eh
Thermal correction to Gibbs Free Energy 0.142869 Eh
Sum of electronic and zero-point Energies -1010.403583 Eh
Sum of electronic and thermal Energies -1010.390679 Eh
Sum of electronic and thermal Enthalpies -1010.389735 Eh
Sum of electronic and thermal Free Energies -1010.442699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1127 3.1192 0.0030 4.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3486 -79.7337 -91.7453 7.3309 0.0005 0.0098

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