GENERAL INFO

Title: 000065704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 2 O 1 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: -1470.00805773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9103 -2.3082 0.2182 3.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0640 -110.4703 -112.5002 4.7800 -8.6731 2.5204

JOB |

Energies

Energy Value Units
SCF Done: -1470.00806107 Eh
Zero-point correction 0.245826 Eh
Thermal correction to Energy 0.261603 Eh
Thermal correction to Enthalpy 0.262547 Eh
Thermal correction to Gibbs Free Energy 0.199592 Eh
Sum of electronic and zero-point Energies -1469.762235 Eh
Sum of electronic and thermal Energies -1469.746458 Eh
Sum of electronic and thermal Enthalpies -1469.745514 Eh
Sum of electronic and thermal Free Energies -1469.808469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9986 -2.0420 0.8266 3.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6383 -112.5807 -110.3092 -8.4047 -4.7120 -2.4022

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