GENERAL INFO

Title: 000023685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 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: -1354.43759949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4807 -0.7155 -0.5468 4.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3237 -90.3528 -97.7218 3.4460 -5.2118 3.0340

JOB |

Energies

Energy Value Units
SCF Done: -1354.43760239 Eh
Zero-point correction 0.190489 Eh
Thermal correction to Energy 0.204310 Eh
Thermal correction to Enthalpy 0.205254 Eh
Thermal correction to Gibbs Free Energy 0.146518 Eh
Sum of electronic and zero-point Energies -1354.247114 Eh
Sum of electronic and thermal Energies -1354.233292 Eh
Sum of electronic and thermal Enthalpies -1354.232348 Eh
Sum of electronic and thermal Free Energies -1354.291084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4906 0.6364 -0.5619 4.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5999 -89.6412 -97.8420 1.9091 5.5546 -2.7662

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