GENERAL INFO

Title: 000255128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClOS
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: -1203.64863340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0958 -4.1466 -0.0088 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2285 -72.9295 -74.1438 4.1553 0.0101 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1203.64863417 Eh
Zero-point correction 0.120324 Eh
Thermal correction to Energy 0.130827 Eh
Thermal correction to Enthalpy 0.131771 Eh
Thermal correction to Gibbs Free Energy 0.082597 Eh
Sum of electronic and zero-point Energies -1203.528310 Eh
Sum of electronic and thermal Energies -1203.517807 Eh
Sum of electronic and thermal Enthalpies -1203.516863 Eh
Sum of electronic and thermal Free Energies -1203.566037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1064 4.1464 -0.0011 4.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7310 -72.1988 -74.1437 5.9417 -0.0042 -0.0009

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