GENERAL INFO

Title: 000083878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1869.99025283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1432 -1.6310 -3.1853 4.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8442 -145.5307 -149.3024 -12.6058 10.9234 -2.0679

JOB |

Energies

Energy Value Units
SCF Done: -1869.99022858 Eh
Zero-point correction 0.308145 Eh
Thermal correction to Energy 0.333178 Eh
Thermal correction to Enthalpy 0.334122 Eh
Thermal correction to Gibbs Free Energy 0.251241 Eh
Sum of electronic and zero-point Energies -1869.682083 Eh
Sum of electronic and thermal Energies -1869.657051 Eh
Sum of electronic and thermal Enthalpies -1869.656107 Eh
Sum of electronic and thermal Free Energies -1869.738988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1218 0.8244 3.4964 4.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0016 -139.3851 -150.5231 11.1232 -5.0699 -1.7441

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