GENERAL INFO

Title: 000186173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 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: -1375.52670986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9164 1.3869 1.1296 4.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4271 -98.9130 -93.0243 9.7525 -8.4766 -0.6616

JOB |

Energies

Energy Value Units
SCF Done: -1375.52671950 Eh
Zero-point correction 0.199295 Eh
Thermal correction to Energy 0.214402 Eh
Thermal correction to Enthalpy 0.215346 Eh
Thermal correction to Gibbs Free Energy 0.154672 Eh
Sum of electronic and zero-point Energies -1375.327425 Eh
Sum of electronic and thermal Energies -1375.312317 Eh
Sum of electronic and thermal Enthalpies -1375.311373 Eh
Sum of electronic and thermal Free Energies -1375.372047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9994 0.2999 1.5663 4.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0085 -90.0675 -99.3075 10.2128 -7.5686 -0.4853

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