GENERAL INFO

Title: 000081508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 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: -1425.13150233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8509 -0.0546 1.2903 5.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6518 -72.8880 -96.9767 0.2925 -8.9157 -0.0681

JOB |

Energies

Energy Value Units
SCF Done: -1425.13149727 Eh
Zero-point correction 0.132418 Eh
Thermal correction to Energy 0.146551 Eh
Thermal correction to Enthalpy 0.147495 Eh
Thermal correction to Gibbs Free Energy 0.091459 Eh
Sum of electronic and zero-point Energies -1424.999079 Eh
Sum of electronic and thermal Energies -1424.984947 Eh
Sum of electronic and thermal Enthalpies -1424.984002 Eh
Sum of electronic and thermal Free Energies -1425.040038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8256 -0.0234 1.3824 5.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2782 -72.8834 -97.4035 -0.1390 9.0791 -0.0525

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