GENERAL INFO

Title: 000038338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 O 2 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: -1504.53961665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5942 -9.7602 -1.2173 10.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6772 -116.1882 -117.8932 7.0702 -3.3870 -0.7614

JOB |

Energies

Energy Value Units
SCF Done: -1504.53960838 Eh
Zero-point correction 0.196602 Eh
Thermal correction to Energy 0.213452 Eh
Thermal correction to Enthalpy 0.214396 Eh
Thermal correction to Gibbs Free Energy 0.150856 Eh
Sum of electronic and zero-point Energies -1504.343007 Eh
Sum of electronic and thermal Energies -1504.326156 Eh
Sum of electronic and thermal Enthalpies -1504.325212 Eh
Sum of electronic and thermal Free Energies -1504.388752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5190 9.3079 -0.8658 10.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1259 -107.4729 -117.9831 8.5576 2.7456 0.6118

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