GENERAL INFO

Title: 000071667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 1 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: -1184.99703725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7800 -2.0740 0.3990 2.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3268 -71.9217 -74.5701 -3.2814 1.3427 -1.4828

JOB |

Energies

Energy Value Units
SCF Done: -1184.99702115 Eh
Zero-point correction 0.155757 Eh
Thermal correction to Energy 0.166920 Eh
Thermal correction to Enthalpy 0.167864 Eh
Thermal correction to Gibbs Free Energy 0.115730 Eh
Sum of electronic and zero-point Energies -1184.841264 Eh
Sum of electronic and thermal Energies -1184.830101 Eh
Sum of electronic and thermal Enthalpies -1184.829157 Eh
Sum of electronic and thermal Free Energies -1184.881291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5162 -2.1791 0.2353 2.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2662 -71.4411 -74.8604 -1.1764 1.1958 -1.2847

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