GENERAL INFO

Title: 000087309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 3 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: -914.139748939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1950 4.5483 0.0708 4.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7997 -81.8868 -71.0101 0.8057 8.0038 -2.5837

JOB |

Energies

Energy Value Units
SCF Done: -914.139740711 Eh
Zero-point correction 0.191647 Eh
Thermal correction to Energy 0.205612 Eh
Thermal correction to Enthalpy 0.206556 Eh
Thermal correction to Gibbs Free Energy 0.149779 Eh
Sum of electronic and zero-point Energies -913.948094 Eh
Sum of electronic and thermal Energies -913.934128 Eh
Sum of electronic and thermal Enthalpies -913.933184 Eh
Sum of electronic and thermal Free Energies -913.989962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6340 3.1701 -3.2057 4.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7386 -76.1240 -75.5356 7.5847 3.4819 4.3673

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