GENERAL INFO

Title: 000099910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 1 O 5 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: -2139.86819950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8132 3.4349 -1.0102 5.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1312 -192.7889 -181.1692 10.2127 -15.0157 8.1994

JOB |

Energies

Energy Value Units
SCF Done: -2139.86818044 Eh
Zero-point correction 0.416602 Eh
Thermal correction to Energy 0.448185 Eh
Thermal correction to Enthalpy 0.449129 Eh
Thermal correction to Gibbs Free Energy 0.350247 Eh
Sum of electronic and zero-point Energies -2139.451579 Eh
Sum of electronic and thermal Energies -2139.419995 Eh
Sum of electronic and thermal Enthalpies -2139.419051 Eh
Sum of electronic and thermal Free Energies -2139.517933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6589 -3.5921 1.1817 6.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5808 -193.8966 -182.5152 -10.0485 14.9364 8.3229

Report data Creative Commons License
This HTML file Creative Commons License