GENERAL INFO

Title: 000031198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -802.917766747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1932 -0.6384 -0.6605 1.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3627 -68.5633 -77.8387 -3.9326 0.7139 1.7459

JOB |

Energies

Energy Value Units
SCF Done: -802.917764758 Eh
Zero-point correction 0.199523 Eh
Thermal correction to Energy 0.211829 Eh
Thermal correction to Enthalpy 0.212773 Eh
Thermal correction to Gibbs Free Energy 0.158012 Eh
Sum of electronic and zero-point Energies -802.718242 Eh
Sum of electronic and thermal Energies -802.705936 Eh
Sum of electronic and thermal Enthalpies -802.704992 Eh
Sum of electronic and thermal Free Energies -802.759752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1982 0.6402 0.6497 1.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1108 -68.6049 -77.8760 3.4877 -0.8587 1.5393

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