GENERAL INFO

Title: 000049898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 2 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: -1644.34874689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5426 -0.7391 -0.1471 3.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5211 -85.7327 -86.9971 3.6293 2.6745 0.0338

JOB |

Energies

Energy Value Units
SCF Done: -1644.34875660 Eh
Zero-point correction 0.146082 Eh
Thermal correction to Energy 0.158675 Eh
Thermal correction to Enthalpy 0.159619 Eh
Thermal correction to Gibbs Free Energy 0.105372 Eh
Sum of electronic and zero-point Energies -1644.202675 Eh
Sum of electronic and thermal Energies -1644.190082 Eh
Sum of electronic and thermal Enthalpies -1644.189138 Eh
Sum of electronic and thermal Free Energies -1644.243385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5687 -0.6118 -0.0943 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6813 -86.3629 -86.7397 -4.3665 0.5586 0.4237

Report data Creative Commons License
This HTML file Creative Commons License