GENERAL INFO

Title: 000216848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18ClN2O5PS
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: -1999.23050693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0497 -3.9577 1.1103 4.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7760 -137.9110 -152.9660 -0.1100 11.2950 -6.5481

JOB |

Energies

Energy Value Units
SCF Done: -1999.23047750 Eh
Zero-point correction 0.275960 Eh
Thermal correction to Energy 0.298315 Eh
Thermal correction to Enthalpy 0.299259 Eh
Thermal correction to Gibbs Free Energy 0.219826 Eh
Sum of electronic and zero-point Energies -1998.954518 Eh
Sum of electronic and thermal Energies -1998.932162 Eh
Sum of electronic and thermal Enthalpies -1998.931218 Eh
Sum of electronic and thermal Free Energies -1999.010651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1425 -1.8400 3.1651 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9998 -149.1314 -139.1160 -7.1418 11.3333 -12.2176

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