GENERAL INFO

Title: 000246171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNOS
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: -1375.53431104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6146 2.8738 0.5273 5.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7552 -103.8105 -102.1929 -0.9421 -3.3879 3.4630

JOB |

Energies

Energy Value Units
SCF Done: -1375.53429685 Eh
Zero-point correction 0.200855 Eh
Thermal correction to Energy 0.215243 Eh
Thermal correction to Enthalpy 0.216187 Eh
Thermal correction to Gibbs Free Energy 0.156175 Eh
Sum of electronic and zero-point Energies -1375.333441 Eh
Sum of electronic and thermal Energies -1375.319054 Eh
Sum of electronic and thermal Enthalpies -1375.318110 Eh
Sum of electronic and thermal Free Energies -1375.378122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3933 -3.1677 0.7041 5.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5778 -103.1258 -102.5631 -0.4707 0.9039 -3.9644

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