GENERAL INFO

Title: 000200676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 N 1 O 1 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: -1608.57921991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9795 0.6126 1.4915 1.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4345 -126.3663 -136.8281 4.9289 -1.3032 2.1211

JOB |

Energies

Energy Value Units
SCF Done: -1608.57923797 Eh
Zero-point correction 0.321412 Eh
Thermal correction to Energy 0.342270 Eh
Thermal correction to Enthalpy 0.343214 Eh
Thermal correction to Gibbs Free Energy 0.269187 Eh
Sum of electronic and zero-point Energies -1608.257825 Eh
Sum of electronic and thermal Energies -1608.236968 Eh
Sum of electronic and thermal Enthalpies -1608.236024 Eh
Sum of electronic and thermal Free Energies -1608.310051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9115 0.6182 1.5320 1.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8867 -125.7823 -136.4119 5.2424 -0.8225 2.7951

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