GENERAL INFO

Title: 000178835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 2 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: -1543.96951522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8648 2.2027 0.9686 3.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7395 -103.6134 -116.7870 -16.0134 11.8840 0.9520

JOB |

Energies

Energy Value Units
SCF Done: -1543.96951412 Eh
Zero-point correction 0.223257 Eh
Thermal correction to Energy 0.241945 Eh
Thermal correction to Enthalpy 0.242889 Eh
Thermal correction to Gibbs Free Energy 0.171721 Eh
Sum of electronic and zero-point Energies -1543.746257 Eh
Sum of electronic and thermal Energies -1543.727569 Eh
Sum of electronic and thermal Enthalpies -1543.726625 Eh
Sum of electronic and thermal Free Energies -1543.797793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1201 1.7632 1.2907 3.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1909 -98.7487 -115.8198 -13.4879 9.9487 1.7432

Report data Creative Commons License
This HTML file Creative Commons License