GENERAL INFO

Title: 000026575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -1067.21384595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2507 -2.7382 -1.7888 4.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9996 -53.3733 -54.4063 1.9975 -3.3528 0.2892

JOB |

Energies

Energy Value Units
SCF Done: -1067.21380517 Eh
Zero-point correction 0.070560 Eh
Thermal correction to Energy 0.077803 Eh
Thermal correction to Enthalpy 0.078747 Eh
Thermal correction to Gibbs Free Energy 0.036280 Eh
Sum of electronic and zero-point Energies -1067.143245 Eh
Sum of electronic and thermal Energies -1067.136002 Eh
Sum of electronic and thermal Enthalpies -1067.135058 Eh
Sum of electronic and thermal Free Energies -1067.177525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5372 -2.8607 0.7558 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8653 -51.7975 -53.6564 -3.4726 -2.3920 -0.4665

Report data Creative Commons License
This HTML file Creative Commons License