GENERAL INFO

Title: 000254726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClOS
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: -1320.24367649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9553 0.8025 1.3260 2.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7101 -92.4771 -94.5708 8.9457 4.0488 -4.8150

JOB |

Energies

Energy Value Units
SCF Done: -1320.24369105 Eh
Zero-point correction 0.183505 Eh
Thermal correction to Energy 0.196927 Eh
Thermal correction to Enthalpy 0.197871 Eh
Thermal correction to Gibbs Free Energy 0.140773 Eh
Sum of electronic and zero-point Energies -1320.060186 Eh
Sum of electronic and thermal Energies -1320.046764 Eh
Sum of electronic and thermal Enthalpies -1320.045820 Eh
Sum of electronic and thermal Free Energies -1320.102918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1417 0.4955 1.1804 2.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4516 -90.0379 -94.0690 8.6863 6.5570 -2.6439

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