GENERAL INFO

Title: 000057026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36215
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: -2120.04853182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3259 -1.6908 1.1578 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0322 -185.3435 -196.6739 1.1829 -0.4311 2.7451

JOB |

Energies

Energy Value Units
SCF Done: -2120.04848733 Eh
Zero-point correction 0.429108 Eh
Thermal correction to Energy 0.459998 Eh
Thermal correction to Enthalpy 0.460942 Eh
Thermal correction to Gibbs Free Energy 0.363651 Eh
Sum of electronic and zero-point Energies -2119.619379 Eh
Sum of electronic and thermal Energies -2119.588490 Eh
Sum of electronic and thermal Enthalpies -2119.587546 Eh
Sum of electronic and thermal Free Energies -2119.684836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5742 1.5492 1.2547 2.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8996 -184.7374 -196.7464 -1.1505 1.4579 -2.1838

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