GENERAL INFO

Title: 000197806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 3 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: -1525.62347534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3531 -6.4832 0.2287 9.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2610 -113.6042 -107.6935 -7.6635 -0.0919 3.2522

JOB |

Energies

Energy Value Units
SCF Done: -1525.62350984 Eh
Zero-point correction 0.203574 Eh
Thermal correction to Energy 0.221216 Eh
Thermal correction to Enthalpy 0.222160 Eh
Thermal correction to Gibbs Free Energy 0.153928 Eh
Sum of electronic and zero-point Energies -1525.419935 Eh
Sum of electronic and thermal Energies -1525.402294 Eh
Sum of electronic and thermal Enthalpies -1525.401350 Eh
Sum of electronic and thermal Free Energies -1525.469582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7868 -4.5899 3.9144 9.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2805 -108.2471 -112.9082 -4.0213 3.7766 3.0107

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