GENERAL INFO

Title: 000139311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 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: -689.942556876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6775 0.7320 1.3357 3.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1598 -60.4067 -57.7171 -0.7294 -3.3724 -1.4096

JOB |

Energies

Energy Value Units
SCF Done: -689.942478141 Eh
Zero-point correction 0.200383 Eh
Thermal correction to Energy 0.211313 Eh
Thermal correction to Enthalpy 0.212258 Eh
Thermal correction to Gibbs Free Energy 0.163241 Eh
Sum of electronic and zero-point Energies -689.742095 Eh
Sum of electronic and thermal Energies -689.731165 Eh
Sum of electronic and thermal Enthalpies -689.730220 Eh
Sum of electronic and thermal Free Energies -689.779237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8044 0.3705 1.2196 3.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7248 -60.3758 -57.3597 0.6759 -2.7620 -0.6340

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