GENERAL INFO

Title: 000001385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1832.87648906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6397 3.6476 1.6711 4.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1227 -151.7047 -154.0074 10.3208 3.0427 -5.6425

JOB |

Energies

Energy Value Units
SCF Done: -1832.87640572 Eh
Zero-point correction 0.312474 Eh
Thermal correction to Energy 0.335484 Eh
Thermal correction to Enthalpy 0.336428 Eh
Thermal correction to Gibbs Free Energy 0.257900 Eh
Sum of electronic and zero-point Energies -1832.563932 Eh
Sum of electronic and thermal Energies -1832.540922 Eh
Sum of electronic and thermal Enthalpies -1832.539978 Eh
Sum of electronic and thermal Free Energies -1832.618506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7123 -3.9470 -0.5271 4.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8839 -156.2927 -148.4982 9.8013 2.0045 2.5909

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