GENERAL INFO

Title: 000271997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClFS
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: -1306.18613287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8476 1.4789 1.3014 2.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2045 -88.5960 -83.0560 5.4012 3.9577 5.2973

JOB |

Energies

Energy Value Units
SCF Done: -1306.18611525 Eh
Zero-point correction 0.165994 Eh
Thermal correction to Energy 0.178527 Eh
Thermal correction to Enthalpy 0.179471 Eh
Thermal correction to Gibbs Free Energy 0.123036 Eh
Sum of electronic and zero-point Energies -1306.020121 Eh
Sum of electronic and thermal Energies -1306.007588 Eh
Sum of electronic and thermal Enthalpies -1306.006644 Eh
Sum of electronic and thermal Free Energies -1306.063079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6771 -1.7457 1.1973 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1643 -86.5310 -83.8925 4.5953 -2.2133 -6.2203

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