GENERAL INFO

Title: 000083630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1486.43433722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0327 0.2455 -0.4050 5.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8398 -96.8951 -109.0486 24.9302 -0.5531 0.1823

JOB |

Energies

Energy Value Units
SCF Done: -1486.43430998 Eh
Zero-point correction 0.176956 Eh
Thermal correction to Energy 0.192563 Eh
Thermal correction to Enthalpy 0.193508 Eh
Thermal correction to Gibbs Free Energy 0.132874 Eh
Sum of electronic and zero-point Energies -1486.257354 Eh
Sum of electronic and thermal Energies -1486.241747 Eh
Sum of electronic and thermal Enthalpies -1486.240802 Eh
Sum of electronic and thermal Free Energies -1486.301436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0518 0.1244 -0.1251 5.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4721 -95.5355 -109.0795 23.4398 1.7541 -0.5517

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