GENERAL INFO

Title: 000078036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 S 1
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: -1207.02388161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7946 -2.5440 -2.3669 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6002 -76.0354 -81.1864 -11.6127 -10.0270 -2.9477

JOB |

Energies

Energy Value Units
SCF Done: -1207.02388377 Eh
Zero-point correction 0.174207 Eh
Thermal correction to Energy 0.185869 Eh
Thermal correction to Enthalpy 0.186813 Eh
Thermal correction to Gibbs Free Energy 0.132217 Eh
Sum of electronic and zero-point Energies -1206.849677 Eh
Sum of electronic and thermal Energies -1206.838015 Eh
Sum of electronic and thermal Enthalpies -1206.837071 Eh
Sum of electronic and thermal Free Energies -1206.891666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0074 -2.8587 1.8761 3.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9979 -75.4218 -79.2998 10.9379 -6.6857 2.4820

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