GENERAL INFO

Title: 000193953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 3 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: -2016.19421109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9032 0.9326 7.0213 7.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4551 -166.6972 -164.4457 -6.2472 -8.8368 -1.2718

JOB |

Energies

Energy Value Units
SCF Done: -2016.19422544 Eh
Zero-point correction 0.305105 Eh
Thermal correction to Energy 0.330634 Eh
Thermal correction to Enthalpy 0.331578 Eh
Thermal correction to Gibbs Free Energy 0.245297 Eh
Sum of electronic and zero-point Energies -2015.889121 Eh
Sum of electronic and thermal Energies -2015.863592 Eh
Sum of electronic and thermal Enthalpies -2015.862647 Eh
Sum of electronic and thermal Free Energies -2015.948929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4821 -3.4612 -4.6609 7.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7095 -160.7603 -170.0207 -0.2000 0.2095 3.2409

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