GENERAL INFO

Title: 000060156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 1 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: -1639.75666167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6955 2.3129 -2.5050 3.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0103 -117.9409 -136.1069 -2.5240 8.9431 -2.4477

JOB |

Energies

Energy Value Units
SCF Done: -1639.75665244 Eh
Zero-point correction 0.210496 Eh
Thermal correction to Energy 0.227794 Eh
Thermal correction to Enthalpy 0.228738 Eh
Thermal correction to Gibbs Free Energy 0.162017 Eh
Sum of electronic and zero-point Energies -1639.546157 Eh
Sum of electronic and thermal Energies -1639.528858 Eh
Sum of electronic and thermal Enthalpies -1639.527914 Eh
Sum of electronic and thermal Free Energies -1639.594635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4345 -0.7684 2.3646 3.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7049 -123.1535 -135.3241 -1.9620 -2.2996 8.4848

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