GENERAL INFO

Title: 000015031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 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: -1505.84669100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8635 0.9357 1.6233 5.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4163 -97.9385 -108.2906 -9.1334 -4.2742 1.5291

JOB |

Energies

Energy Value Units
SCF Done: -1505.84664559 Eh
Zero-point correction 0.219252 Eh
Thermal correction to Energy 0.236981 Eh
Thermal correction to Enthalpy 0.237925 Eh
Thermal correction to Gibbs Free Energy 0.168193 Eh
Sum of electronic and zero-point Energies -1505.627394 Eh
Sum of electronic and thermal Energies -1505.609665 Eh
Sum of electronic and thermal Enthalpies -1505.608721 Eh
Sum of electronic and thermal Free Energies -1505.678453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6760 0.8628 -2.1339 5.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4765 -101.1188 -106.8084 8.3244 -7.0534 -3.3237

Report data Creative Commons License
This HTML file Creative Commons License