GENERAL INFO

Title: 000043974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 1 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: -1526.56326803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4696 7.8680 1.1220 10.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3586 -118.1905 -123.2664 16.6469 3.3109 1.0300

JOB |

Energies

Energy Value Units
SCF Done: -1526.56318050 Eh
Zero-point correction 0.216090 Eh
Thermal correction to Energy 0.231996 Eh
Thermal correction to Enthalpy 0.232941 Eh
Thermal correction to Gibbs Free Energy 0.171451 Eh
Sum of electronic and zero-point Energies -1526.347091 Eh
Sum of electronic and thermal Energies -1526.331184 Eh
Sum of electronic and thermal Enthalpies -1526.330240 Eh
Sum of electronic and thermal Free Energies -1526.391730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8604 7.6130 0.0172 10.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0082 -110.9431 -123.4658 -15.2617 0.3128 -0.6389

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