GENERAL INFO

Title: 000184466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO5S
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: -1140.65292801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 0.2395 2.4162 2.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8635 -97.8303 -97.6807 7.2012 10.7423 -2.4869

JOB |

Energies

Energy Value Units
SCF Done: -1140.65298234 Eh
Zero-point correction 0.212262 Eh
Thermal correction to Energy 0.229632 Eh
Thermal correction to Enthalpy 0.230576 Eh
Thermal correction to Gibbs Free Energy 0.166011 Eh
Sum of electronic and zero-point Energies -1140.440720 Eh
Sum of electronic and thermal Energies -1140.423351 Eh
Sum of electronic and thermal Enthalpies -1140.422406 Eh
Sum of electronic and thermal Free Energies -1140.486971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3609 -0.8762 2.1982 2.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0188 -95.7444 -97.0707 2.1918 13.0592 0.5011

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