GENERAL INFO

Title: 000210369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 1 O 4 S 2
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: -2078.43727083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9639 0.9248 0.2936 1.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1354 -142.7530 -138.0674 -5.8934 -9.1744 2.6307

JOB |

Energies

Energy Value Units
SCF Done: -2078.43728064 Eh
Zero-point correction 0.287347 Eh
Thermal correction to Energy 0.311476 Eh
Thermal correction to Enthalpy 0.312421 Eh
Thermal correction to Gibbs Free Energy 0.227431 Eh
Sum of electronic and zero-point Energies -2078.149933 Eh
Sum of electronic and thermal Energies -2078.125804 Eh
Sum of electronic and thermal Enthalpies -2078.124860 Eh
Sum of electronic and thermal Free Energies -2078.209850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9499 -0.9552 0.2364 1.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1188 -142.6473 -138.2228 -7.1202 8.1717 -2.8205

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