GENERAL INFO

Title: 000109459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 1 O 4 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: -911.843592630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3216 -0.7671 0.4943 6.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3558 -61.5642 -72.1052 -5.2825 1.2127 -0.6666

JOB |

Energies

Energy Value Units
SCF Done: -911.843541882 Eh
Zero-point correction 0.159337 Eh
Thermal correction to Energy 0.173394 Eh
Thermal correction to Enthalpy 0.174339 Eh
Thermal correction to Gibbs Free Energy 0.115255 Eh
Sum of electronic and zero-point Energies -911.684205 Eh
Sum of electronic and thermal Energies -911.670147 Eh
Sum of electronic and thermal Enthalpies -911.669203 Eh
Sum of electronic and thermal Free Energies -911.728287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3070 -0.9328 0.3827 6.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1185 -61.4080 -72.0906 -5.2768 0.5254 0.8152

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