GENERAL INFO

Title: 000227583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O
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: -1085.67606264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1912 -0.5085 -2.4407 4.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3381 -102.0223 -93.1524 -0.7887 6.1699 -4.7922

JOB |

Energies

Energy Value Units
SCF Done: -1085.67608704 Eh
Zero-point correction 0.188703 Eh
Thermal correction to Energy 0.201481 Eh
Thermal correction to Enthalpy 0.202425 Eh
Thermal correction to Gibbs Free Energy 0.149306 Eh
Sum of electronic and zero-point Energies -1085.487384 Eh
Sum of electronic and thermal Energies -1085.474606 Eh
Sum of electronic and thermal Enthalpies -1085.473662 Eh
Sum of electronic and thermal Free Energies -1085.526781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8309 1.3530 2.5603 4.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0825 -100.7262 -92.6088 -7.2149 -7.9784 -3.2367

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