GENERAL INFO

Title: 000159097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 O 6 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: -1981.82881509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1577 -4.9647 -2.0006 8.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6797 -147.5739 -170.8774 18.0018 25.2193 1.9902

JOB |

Energies

Energy Value Units
SCF Done: -1981.82877993 Eh
Zero-point correction 0.296649 Eh
Thermal correction to Energy 0.320932 Eh
Thermal correction to Enthalpy 0.321876 Eh
Thermal correction to Gibbs Free Energy 0.241236 Eh
Sum of electronic and zero-point Energies -1981.532131 Eh
Sum of electronic and thermal Energies -1981.507848 Eh
Sum of electronic and thermal Enthalpies -1981.506904 Eh
Sum of electronic and thermal Free Energies -1981.587544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5640 4.5312 -1.4603 8.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8956 -147.6681 -163.6543 11.9090 -23.7154 -6.6752

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