GENERAL INFO

Title: 000084333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 N 2 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: -1735.29242664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0686 4.8433 4.3708 8.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9512 -130.9928 -146.7464 5.3230 -28.4108 -4.5161

JOB |

Energies

Energy Value Units
SCF Done: -1735.29241277 Eh
Zero-point correction 0.274899 Eh
Thermal correction to Energy 0.295838 Eh
Thermal correction to Enthalpy 0.296782 Eh
Thermal correction to Gibbs Free Energy 0.222764 Eh
Sum of electronic and zero-point Energies -1735.017514 Eh
Sum of electronic and thermal Energies -1734.996575 Eh
Sum of electronic and thermal Enthalpies -1734.995631 Eh
Sum of electronic and thermal Free Energies -1735.069649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9548 4.9543 4.3767 8.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6272 -129.4639 -147.1210 4.8623 -28.5905 -4.5148

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