GENERAL INFO

Title: 000155653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2 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: -799.808159468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8816 3.4113 1.4746 4.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8455 -64.9591 -61.1900 -0.5686 8.0114 -5.4431

JOB |

Energies

Energy Value Units
SCF Done: -799.808116512 Eh
Zero-point correction 0.161772 Eh
Thermal correction to Energy 0.173332 Eh
Thermal correction to Enthalpy 0.174276 Eh
Thermal correction to Gibbs Free Energy 0.122317 Eh
Sum of electronic and zero-point Energies -799.646345 Eh
Sum of electronic and thermal Energies -799.634784 Eh
Sum of electronic and thermal Enthalpies -799.633840 Eh
Sum of electronic and thermal Free Energies -799.685799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4644 3.6254 1.7022 4.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1078 -64.5807 -61.7991 -2.1271 6.7856 -6.3427

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