GENERAL INFO

Title: 000181615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -763.935514360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6220 1.0780 1.0404 2.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2349 -66.2704 -65.2510 -2.2625 -1.7677 -0.9065

JOB |

Energies

Energy Value Units
SCF Done: -763.935484689 Eh
Zero-point correction 0.185435 Eh
Thermal correction to Energy 0.196670 Eh
Thermal correction to Enthalpy 0.197614 Eh
Thermal correction to Gibbs Free Energy 0.146973 Eh
Sum of electronic and zero-point Energies -763.750050 Eh
Sum of electronic and thermal Energies -763.738815 Eh
Sum of electronic and thermal Enthalpies -763.737871 Eh
Sum of electronic and thermal Free Energies -763.788511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7313 0.6536 1.2038 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3171 -65.7452 -65.9989 -1.3892 -1.3363 -1.2932

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