GENERAL INFO

Title: 000147326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -728.003701764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4710 2.3764 -0.7131 2.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0308 -65.7377 -65.5237 -5.9542 -0.7832 -0.8035

JOB |

Energies

Energy Value Units
SCF Done: -728.003686025 Eh
Zero-point correction 0.210882 Eh
Thermal correction to Energy 0.221861 Eh
Thermal correction to Enthalpy 0.222805 Eh
Thermal correction to Gibbs Free Energy 0.173344 Eh
Sum of electronic and zero-point Energies -727.792804 Eh
Sum of electronic and thermal Energies -727.781825 Eh
Sum of electronic and thermal Enthalpies -727.780881 Eh
Sum of electronic and thermal Free Energies -727.830342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5883 2.3716 0.6394 2.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4343 -64.5317 -65.5897 5.6523 -1.1204 0.7819

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