GENERAL INFO

Title: 000095127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -839.059092584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9764 -0.6016 0.7103 1.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9880 -67.7684 -69.7349 -2.6312 -2.5696 -6.7734

JOB |

Energies

Energy Value Units
SCF Done: -839.059080316 Eh
Zero-point correction 0.188841 Eh
Thermal correction to Energy 0.201845 Eh
Thermal correction to Enthalpy 0.202789 Eh
Thermal correction to Gibbs Free Energy 0.148699 Eh
Sum of electronic and zero-point Energies -838.870240 Eh
Sum of electronic and thermal Energies -838.857235 Eh
Sum of electronic and thermal Enthalpies -838.856291 Eh
Sum of electronic and thermal Free Energies -838.910381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9904 -0.8958 -0.1910 1.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1440 -64.6775 -72.4450 1.8300 -4.6062 5.1099

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