GENERAL INFO

Title: 000027744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 3 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: -2454.38398841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0995 2.0212 -0.6527 3.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7147 -179.6924 -189.1689 -5.6100 6.0399 -9.5282

JOB |

Energies

Energy Value Units
SCF Done: -2454.38405231 Eh
Zero-point correction 0.340242 Eh
Thermal correction to Energy 0.368897 Eh
Thermal correction to Enthalpy 0.369841 Eh
Thermal correction to Gibbs Free Energy 0.277358 Eh
Sum of electronic and zero-point Energies -2454.043810 Eh
Sum of electronic and thermal Energies -2454.015155 Eh
Sum of electronic and thermal Enthalpies -2454.014211 Eh
Sum of electronic and thermal Free Energies -2454.106695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1811 -1.9989 -0.0857 3.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4543 -176.0202 -193.9793 7.5985 -3.2965 -4.3101

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