GENERAL INFO

Title: 000200526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120088
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: -802.907982791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1180 -1.7216 -0.5461 2.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4068 -82.6277 -67.3237 2.6561 -3.4277 0.0894

JOB |

Energies

Energy Value Units
SCF Done: -802.907999170 Eh
Zero-point correction 0.197104 Eh
Thermal correction to Energy 0.209060 Eh
Thermal correction to Enthalpy 0.210005 Eh
Thermal correction to Gibbs Free Energy 0.157734 Eh
Sum of electronic and zero-point Energies -802.710895 Eh
Sum of electronic and thermal Energies -802.698939 Eh
Sum of electronic and thermal Enthalpies -802.697994 Eh
Sum of electronic and thermal Free Energies -802.750265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5017 -1.5000 0.0833 2.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2719 -80.6965 -68.7241 0.8136 -2.8173 5.4221

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