GENERAL INFO

Title: 000241183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN2OS
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: -1466.47047433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9283 -1.4577 1.7453 2.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8993 -103.7677 -105.1406 7.3703 -10.0499 4.0528

JOB |

Energies

Energy Value Units
SCF Done: -1466.47041905 Eh
Zero-point correction 0.177793 Eh
Thermal correction to Energy 0.191458 Eh
Thermal correction to Enthalpy 0.192403 Eh
Thermal correction to Gibbs Free Energy 0.134892 Eh
Sum of electronic and zero-point Energies -1466.292627 Eh
Sum of electronic and thermal Energies -1466.278961 Eh
Sum of electronic and thermal Enthalpies -1466.278017 Eh
Sum of electronic and thermal Free Energies -1466.335527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9300 2.2706 0.0979 2.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3956 -107.9513 -100.3453 -13.0223 -0.2781 -0.4464

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