GENERAL INFO

Title: 000103072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 3 O 4 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: -2056.20428949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0902 1.5839 -3.1653 14.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4890 -175.3287 -186.1240 15.6329 -11.5288 3.4298

JOB |

Energies

Energy Value Units
SCF Done: -2056.20431593 Eh
Zero-point correction 0.336004 Eh
Thermal correction to Energy 0.364058 Eh
Thermal correction to Enthalpy 0.365002 Eh
Thermal correction to Gibbs Free Energy 0.273815 Eh
Sum of electronic and zero-point Energies -2055.868312 Eh
Sum of electronic and thermal Energies -2055.840258 Eh
Sum of electronic and thermal Enthalpies -2055.839314 Eh
Sum of electronic and thermal Free Energies -2055.930501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1444 2.4054 2.2794 14.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5890 -178.8164 -182.6101 -20.0348 -5.9357 -5.7738

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