GENERAL INFO

Title: 000122150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 1 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: -1487.57924606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9878 -5.0377 1.9348 5.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3351 -99.5137 -99.6810 2.9616 -1.8981 -1.9258

JOB |

Energies

Energy Value Units
SCF Done: -1487.57930433 Eh
Zero-point correction 0.199448 Eh
Thermal correction to Energy 0.216217 Eh
Thermal correction to Enthalpy 0.217162 Eh
Thermal correction to Gibbs Free Energy 0.153060 Eh
Sum of electronic and zero-point Energies -1487.379857 Eh
Sum of electronic and thermal Energies -1487.363087 Eh
Sum of electronic and thermal Enthalpies -1487.362143 Eh
Sum of electronic and thermal Free Energies -1487.426244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8694 5.4071 -0.5844 5.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4299 -97.3018 -100.5277 -3.4161 0.8266 -2.1317

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