GENERAL INFO

Title: 000150365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 5 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: -1142.96759000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7455 0.5035 -2.5152 4.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6801 -94.6907 -105.8562 -0.0030 9.6706 2.5985

JOB |

Energies

Energy Value Units
SCF Done: -1142.96755646 Eh
Zero-point correction 0.261482 Eh
Thermal correction to Energy 0.276981 Eh
Thermal correction to Enthalpy 0.277925 Eh
Thermal correction to Gibbs Free Energy 0.218982 Eh
Sum of electronic and zero-point Energies -1142.706074 Eh
Sum of electronic and thermal Energies -1142.690575 Eh
Sum of electronic and thermal Enthalpies -1142.689631 Eh
Sum of electronic and thermal Free Energies -1142.748575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5056 -0.3627 -2.8613 4.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6541 -93.7469 -105.0368 2.4148 9.7243 0.8240

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