GENERAL INFO

Title: 000152065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99016
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: -689.944928850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2395 -2.4544 -0.6045 2.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3674 -62.4217 -57.3560 -7.5372 1.1945 0.6257

JOB |

Energies

Energy Value Units
SCF Done: -689.945036525 Eh
Zero-point correction 0.201406 Eh
Thermal correction to Energy 0.213047 Eh
Thermal correction to Enthalpy 0.213991 Eh
Thermal correction to Gibbs Free Energy 0.163467 Eh
Sum of electronic and zero-point Energies -689.743631 Eh
Sum of electronic and thermal Energies -689.731990 Eh
Sum of electronic and thermal Enthalpies -689.731045 Eh
Sum of electronic and thermal Free Energies -689.781570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 2.4053 -0.8088 2.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4076 -59.3764 -57.3569 -7.3729 -0.7500 -0.2203

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