GENERAL INFO

Title: 000200977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 2 O 3 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: -1771.17794872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7909 5.0042 1.2565 7.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2741 -127.6281 -148.8779 6.0107 -12.5313 -2.8622

JOB |

Energies

Energy Value Units
SCF Done: -1771.17793337 Eh
Zero-point correction 0.250634 Eh
Thermal correction to Energy 0.271318 Eh
Thermal correction to Enthalpy 0.272262 Eh
Thermal correction to Gibbs Free Energy 0.198605 Eh
Sum of electronic and zero-point Energies -1770.927299 Eh
Sum of electronic and thermal Energies -1770.906615 Eh
Sum of electronic and thermal Enthalpies -1770.905671 Eh
Sum of electronic and thermal Free Energies -1770.979328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6473 5.1305 1.3934 7.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3012 -126.0327 -149.1949 5.3850 -12.6690 -2.6743

Report data Creative Commons License
This HTML file Creative Commons License