GENERAL INFO

Title: 000158382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 3 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: -1902.32199572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9820 -1.3366 -1.2233 2.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2500 -143.7999 -144.9149 -4.2435 -17.0554 11.0048

JOB |

Energies

Energy Value Units
SCF Done: -1902.32193243 Eh
Zero-point correction 0.303237 Eh
Thermal correction to Energy 0.328326 Eh
Thermal correction to Enthalpy 0.329270 Eh
Thermal correction to Gibbs Free Energy 0.243050 Eh
Sum of electronic and zero-point Energies -1902.018695 Eh
Sum of electronic and thermal Energies -1901.993607 Eh
Sum of electronic and thermal Enthalpies -1901.992663 Eh
Sum of electronic and thermal Free Energies -1902.078882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0274 -1.3982 -1.0684 2.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7211 -140.2068 -147.6354 -7.1541 -16.5645 9.5380

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