GENERAL INFO

Title: 000104928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 1 N 2 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: -2120.04896238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5615 0.1641 0.5785 0.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1281 -180.1611 -203.3427 -6.8521 4.8442 -15.8335

JOB |

Energies

Energy Value Units
SCF Done: -2120.04885753 Eh
Zero-point correction 0.428933 Eh
Thermal correction to Energy 0.459857 Eh
Thermal correction to Enthalpy 0.460801 Eh
Thermal correction to Gibbs Free Energy 0.363037 Eh
Sum of electronic and zero-point Energies -2119.619925 Eh
Sum of electronic and thermal Energies -2119.589001 Eh
Sum of electronic and thermal Enthalpies -2119.588057 Eh
Sum of electronic and thermal Free Energies -2119.685821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5597 0.0347 -0.6024 0.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3025 -180.2353 -206.5160 4.4052 -6.7606 -11.8336

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