GENERAL INFO

Title: 000186048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 3 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: -1675.31714854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6182 1.0989 -5.9333 10.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3055 -139.9588 -142.9960 4.0499 -9.3596 3.9582

JOB |

Energies

Energy Value Units
SCF Done: -1675.31713109 Eh
Zero-point correction 0.251123 Eh
Thermal correction to Energy 0.271607 Eh
Thermal correction to Enthalpy 0.272551 Eh
Thermal correction to Gibbs Free Energy 0.200837 Eh
Sum of electronic and zero-point Energies -1675.066008 Eh
Sum of electronic and thermal Energies -1675.045525 Eh
Sum of electronic and thermal Enthalpies -1675.044580 Eh
Sum of electronic and thermal Free Energies -1675.116294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0645 -1.2882 -6.6311 10.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3204 -141.2491 -132.7132 3.8862 17.9892 -3.4321

Report data Creative Commons License
This HTML file Creative Commons License