GENERAL INFO

Title: 000293064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27ClN4O7S2
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: -2701.47133779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1943 -2.5947 -1.5045 5.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8207 -227.0781 -205.4456 24.7707 4.4881 1.8387

JOB |

Energies

Energy Value Units
SCF Done: -2701.47128239 Eh
Zero-point correction 0.440086 Eh
Thermal correction to Energy 0.478916 Eh
Thermal correction to Enthalpy 0.479860 Eh
Thermal correction to Gibbs Free Energy 0.362464 Eh
Sum of electronic and zero-point Energies -2701.031196 Eh
Sum of electronic and thermal Energies -2700.992366 Eh
Sum of electronic and thermal Enthalpies -2700.991422 Eh
Sum of electronic and thermal Free Energies -2701.108818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9519 -3.2777 0.8403 5.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5898 -233.4098 -202.9748 -17.8649 6.3466 -2.4213

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