GENERAL INFO

Title: 000181823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 O 2 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: -2428.13156116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2688 3.4022 -3.7055 5.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2037 -140.4141 -142.5098 6.5678 -8.0084 11.1272

JOB |

Energies

Energy Value Units
SCF Done: -2428.13157009 Eh
Zero-point correction 0.182579 Eh
Thermal correction to Energy 0.201639 Eh
Thermal correction to Enthalpy 0.202583 Eh
Thermal correction to Gibbs Free Energy 0.133011 Eh
Sum of electronic and zero-point Energies -2427.948991 Eh
Sum of electronic and thermal Energies -2427.929931 Eh
Sum of electronic and thermal Enthalpies -2427.928987 Eh
Sum of electronic and thermal Free Energies -2427.998559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4675 -2.3803 -4.3245 5.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5284 -134.8310 -146.9052 4.5883 9.0220 -8.7563

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