GENERAL INFO

Title: 000079666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1372.07564135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1298 0.0501 -2.4171 5.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5818 -86.7693 -88.0658 7.0740 -12.6026 -2.3772

JOB |

Energies

Energy Value Units
SCF Done: -1372.07563601 Eh
Zero-point correction 0.147786 Eh
Thermal correction to Energy 0.160508 Eh
Thermal correction to Enthalpy 0.161452 Eh
Thermal correction to Gibbs Free Energy 0.105569 Eh
Sum of electronic and zero-point Energies -1371.927850 Eh
Sum of electronic and thermal Energies -1371.915128 Eh
Sum of electronic and thermal Enthalpies -1371.914184 Eh
Sum of electronic and thermal Free Energies -1371.970067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1114 -1.4832 1.9582 5.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4552 -83.4299 -90.1977 -11.1445 6.2520 -1.0344

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