GENERAL INFO

Title: 000298340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClN2O5S
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: -1656.35117569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3055 4.8621 2.4180 5.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1523 -140.3258 -112.1176 0.9433 -0.8832 12.9007

JOB |

Energies

Energy Value Units
SCF Done: -1656.35112566 Eh
Zero-point correction 0.240689 Eh
Thermal correction to Energy 0.261457 Eh
Thermal correction to Enthalpy 0.262401 Eh
Thermal correction to Gibbs Free Energy 0.186018 Eh
Sum of electronic and zero-point Energies -1656.110437 Eh
Sum of electronic and thermal Energies -1656.089669 Eh
Sum of electronic and thermal Enthalpies -1656.088725 Eh
Sum of electronic and thermal Free Energies -1656.165107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6316 5.3118 -0.9817 5.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7626 -128.5008 -121.8332 0.8352 -0.6112 -16.4000

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