GENERAL INFO

Title: 000233198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNS
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: -1337.23637474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0923 -0.5240 -0.1020 1.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0152 -93.1072 -100.0064 8.9442 2.1024 0.7782

JOB |

Energies

Energy Value Units
SCF Done: -1337.23635193 Eh
Zero-point correction 0.178550 Eh
Thermal correction to Energy 0.191898 Eh
Thermal correction to Enthalpy 0.192842 Eh
Thermal correction to Gibbs Free Energy 0.138006 Eh
Sum of electronic and zero-point Energies -1337.057802 Eh
Sum of electronic and thermal Energies -1337.044454 Eh
Sum of electronic and thermal Enthalpies -1337.043510 Eh
Sum of electronic and thermal Free Energies -1337.098346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8981 -0.8188 0.0014 1.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8724 -86.8669 -100.2175 -11.5180 -0.0064 0.0018

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