GENERAL INFO

Title: 000238753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN3
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: -1048.60400993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4374 -1.6373 0.0619 5.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1819 -92.8117 -91.9905 -7.9034 -2.6761 -3.9095

JOB |

Energies

Energy Value Units
SCF Done: -1048.60390884 Eh
Zero-point correction 0.188421 Eh
Thermal correction to Energy 0.201561 Eh
Thermal correction to Enthalpy 0.202505 Eh
Thermal correction to Gibbs Free Energy 0.146887 Eh
Sum of electronic and zero-point Energies -1048.415488 Eh
Sum of electronic and thermal Energies -1048.402348 Eh
Sum of electronic and thermal Enthalpies -1048.401404 Eh
Sum of electronic and thermal Free Energies -1048.457021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6038 0.9149 0.0339 5.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1454 -90.5500 -92.1527 5.3146 3.2778 -3.5973

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