GENERAL INFO

Title: 000015180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 O 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: -1913.39465361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1406 0.3692 0.8220 1.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4777 -135.0901 -127.3501 0.8892 -0.4982 -0.5257

JOB |

Energies

Energy Value Units
SCF Done: -1913.39464354 Eh
Zero-point correction 0.246345 Eh
Thermal correction to Energy 0.265431 Eh
Thermal correction to Enthalpy 0.266375 Eh
Thermal correction to Gibbs Free Energy 0.194115 Eh
Sum of electronic and zero-point Energies -1913.148298 Eh
Sum of electronic and thermal Energies -1913.129213 Eh
Sum of electronic and thermal Enthalpies -1913.128268 Eh
Sum of electronic and thermal Free Energies -1913.200529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1509 -0.4418 -0.7706 1.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8531 -134.9569 -127.2780 -1.8302 0.7032 -0.1895

Report data Creative Commons License
This HTML file Creative Commons License