GENERAL INFO

Title: 000191612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115076
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: -914.196961686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0937 -0.7667 0.4890 0.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2616 -66.8350 -77.0420 7.0011 4.3361 0.4307

JOB |

Energies

Energy Value Units
SCF Done: -914.196963918 Eh
Zero-point correction 0.193863 Eh
Thermal correction to Energy 0.207616 Eh
Thermal correction to Enthalpy 0.208560 Eh
Thermal correction to Gibbs Free Energy 0.151686 Eh
Sum of electronic and zero-point Energies -914.003101 Eh
Sum of electronic and thermal Energies -913.989348 Eh
Sum of electronic and thermal Enthalpies -913.988404 Eh
Sum of electronic and thermal Free Energies -914.045278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0835 -0.9101 -0.0296 0.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3739 -69.8667 -73.9267 -3.8212 7.1586 -4.6616

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