GENERAL INFO

Title: 000271503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClS
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: -1245.06070250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1433 1.2568 1.3414 2.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1412 -84.6695 -85.4054 2.6842 -2.1307 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1245.06067538 Eh
Zero-point correction 0.178307 Eh
Thermal correction to Energy 0.190863 Eh
Thermal correction to Enthalpy 0.191807 Eh
Thermal correction to Gibbs Free Energy 0.137324 Eh
Sum of electronic and zero-point Energies -1244.882368 Eh
Sum of electronic and thermal Energies -1244.869812 Eh
Sum of electronic and thermal Enthalpies -1244.868868 Eh
Sum of electronic and thermal Free Energies -1244.923351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0527 -0.5106 1.8219 2.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7008 -83.0857 -84.6910 4.2692 1.3591 0.3118

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