GENERAL INFO

Title: 000047937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 1 O 4 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: -1907.77323791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1766 -1.4305 -1.1337 1.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5353 -144.8130 -156.5907 -7.1783 -9.2094 4.7853

JOB |

Energies

Energy Value Units
SCF Done: -1907.77319836 Eh
Zero-point correction 0.300942 Eh
Thermal correction to Energy 0.324905 Eh
Thermal correction to Enthalpy 0.325849 Eh
Thermal correction to Gibbs Free Energy 0.243913 Eh
Sum of electronic and zero-point Energies -1907.472256 Eh
Sum of electronic and thermal Energies -1907.448293 Eh
Sum of electronic and thermal Enthalpies -1907.447349 Eh
Sum of electronic and thermal Free Energies -1907.529285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3359 1.6311 -0.7677 1.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9285 -141.3770 -161.4116 2.4962 9.0382 -3.9247

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