GENERAL INFO

Title: 000042724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1411.66972820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8699 -1.2822 -0.7545 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1376 -88.5543 -86.8450 10.1563 -8.5169 1.5857

JOB |

Energies

Energy Value Units
SCF Done: -1411.66970035 Eh
Zero-point correction 0.189795 Eh
Thermal correction to Energy 0.205573 Eh
Thermal correction to Enthalpy 0.206517 Eh
Thermal correction to Gibbs Free Energy 0.142058 Eh
Sum of electronic and zero-point Energies -1411.479906 Eh
Sum of electronic and thermal Energies -1411.464128 Eh
Sum of electronic and thermal Enthalpies -1411.463184 Eh
Sum of electronic and thermal Free Energies -1411.527643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9300 1.0224 -1.0286 1.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3452 -89.6768 -85.8722 12.4408 5.8341 -1.3358

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