GENERAL INFO

Title: 000133201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1503.59480562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9271 2.7088 -5.8231 8.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1462 -100.5246 -110.9147 -2.9270 -2.8990 7.9028

JOB |

Energies

Energy Value Units
SCF Done: -1503.59479224 Eh
Zero-point correction 0.187839 Eh
Thermal correction to Energy 0.204409 Eh
Thermal correction to Enthalpy 0.205353 Eh
Thermal correction to Gibbs Free Energy 0.142125 Eh
Sum of electronic and zero-point Energies -1503.406953 Eh
Sum of electronic and thermal Energies -1503.390383 Eh
Sum of electronic and thermal Enthalpies -1503.389439 Eh
Sum of electronic and thermal Free Energies -1503.452668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8843 4.2733 4.8467 8.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3392 -104.8961 -106.8358 4.0119 -2.4977 -9.4521

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