GENERAL INFO

Title: 000157198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 N 3 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: -1481.54724159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4387 0.6102 -0.8959 1.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2735 -113.0327 -101.3149 -9.1792 -2.5705 -0.8247

JOB |

Energies

Energy Value Units
SCF Done: -1481.54722596 Eh
Zero-point correction 0.167764 Eh
Thermal correction to Energy 0.184003 Eh
Thermal correction to Enthalpy 0.184947 Eh
Thermal correction to Gibbs Free Energy 0.123651 Eh
Sum of electronic and zero-point Energies -1481.379462 Eh
Sum of electronic and thermal Energies -1481.363223 Eh
Sum of electronic and thermal Enthalpies -1481.362279 Eh
Sum of electronic and thermal Free Energies -1481.423575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4884 0.4870 0.9438 1.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5794 -114.8405 -101.1139 3.9255 -1.4394 0.4230

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