GENERAL INFO

Title: 000162855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 5 S 2
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: -2476.31884412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7748 -4.9260 3.4539 9.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5726 -197.3811 -198.8463 -6.3129 9.4087 -21.0286

JOB |

Energies

Energy Value Units
SCF Done: -2476.31877055 Eh
Zero-point correction 0.366178 Eh
Thermal correction to Energy 0.396573 Eh
Thermal correction to Enthalpy 0.397517 Eh
Thermal correction to Gibbs Free Energy 0.301559 Eh
Sum of electronic and zero-point Energies -2475.952593 Eh
Sum of electronic and thermal Energies -2475.922197 Eh
Sum of electronic and thermal Enthalpies -2475.921253 Eh
Sum of electronic and thermal Free Energies -2476.017211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6684 -4.3192 -4.3786 9.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2901 -203.8973 -190.6120 6.1094 11.2947 20.7327

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