GENERAL INFO

Title: 000239464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153934
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: -1466.45763076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5546 0.6376 2.4744 9.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5071 -105.0858 -105.0544 -9.0506 8.0251 -0.4405

JOB |

Energies

Energy Value Units
SCF Done: -1466.45760943 Eh
Zero-point correction 0.177843 Eh
Thermal correction to Energy 0.192328 Eh
Thermal correction to Enthalpy 0.193272 Eh
Thermal correction to Gibbs Free Energy 0.132564 Eh
Sum of electronic and zero-point Energies -1466.279767 Eh
Sum of electronic and thermal Energies -1466.265281 Eh
Sum of electronic and thermal Enthalpies -1466.264337 Eh
Sum of electronic and thermal Free Energies -1466.325045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4609 -1.6322 2.3767 9.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7836 -104.2986 -104.1800 -6.9708 -9.1149 -0.2811

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