GENERAL INFO

Title: 000200351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 3 O 2 S 2
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: -2035.09910541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7461 4.8008 -4.7312 6.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8758 -145.6919 -147.2126 -4.2597 3.0460 9.9560

JOB |

Energies

Energy Value Units
SCF Done: -2035.09905859 Eh
Zero-point correction 0.242276 Eh
Thermal correction to Energy 0.262687 Eh
Thermal correction to Enthalpy 0.263632 Eh
Thermal correction to Gibbs Free Energy 0.191104 Eh
Sum of electronic and zero-point Energies -2034.856783 Eh
Sum of electronic and thermal Energies -2034.836371 Eh
Sum of electronic and thermal Enthalpies -2034.835427 Eh
Sum of electronic and thermal Free Energies -2034.907955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9152 -6.6942 -0.0903 6.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8488 -156.9512 -136.5644 -7.5761 0.0730 -0.2855

Report data Creative Commons License
This HTML file Creative Commons License