GENERAL INFO

Title: 000248065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClOS
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: -1279.78798087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1307 3.0143 -0.2211 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7011 -90.4881 -84.8037 2.6302 1.4809 -0.2368

JOB |

Energies

Energy Value Units
SCF Done: -1279.78801684 Eh
Zero-point correction 0.134760 Eh
Thermal correction to Energy 0.145119 Eh
Thermal correction to Enthalpy 0.146063 Eh
Thermal correction to Gibbs Free Energy 0.097876 Eh
Sum of electronic and zero-point Energies -1279.653257 Eh
Sum of electronic and thermal Energies -1279.642898 Eh
Sum of electronic and thermal Enthalpies -1279.641954 Eh
Sum of electronic and thermal Free Energies -1279.690141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6459 -2.5711 0.2405 3.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3554 -89.5622 -84.8314 -4.8409 -1.3773 0.1399

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