GENERAL INFO

Title: 000095099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 1 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: -841.231689700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3806 1.1275 1.0721 3.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5611 -76.2945 -81.8804 2.4728 -6.6273 2.4675

JOB |

Energies

Energy Value Units
SCF Done: -841.231657993 Eh
Zero-point correction 0.220909 Eh
Thermal correction to Energy 0.233541 Eh
Thermal correction to Enthalpy 0.234485 Eh
Thermal correction to Gibbs Free Energy 0.182317 Eh
Sum of electronic and zero-point Energies -841.010749 Eh
Sum of electronic and thermal Energies -840.998117 Eh
Sum of electronic and thermal Enthalpies -840.997173 Eh
Sum of electronic and thermal Free Energies -841.049341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2284 -1.5219 -1.0535 3.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4035 -75.3269 -80.4652 -5.7274 7.9119 1.6759

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