GENERAL INFO

Title: 000143163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -842.175332306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8033 1.3538 1.4304 2.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2705 -76.2630 -82.4703 3.8674 4.8525 0.7400

JOB |

Energies

Energy Value Units
SCF Done: -842.175315887 Eh
Zero-point correction 0.224149 Eh
Thermal correction to Energy 0.237449 Eh
Thermal correction to Enthalpy 0.238393 Eh
Thermal correction to Gibbs Free Energy 0.183600 Eh
Sum of electronic and zero-point Energies -841.951167 Eh
Sum of electronic and thermal Energies -841.937867 Eh
Sum of electronic and thermal Enthalpies -841.936923 Eh
Sum of electronic and thermal Free Energies -841.991716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7478 1.6673 -1.0878 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2768 -75.4498 -82.8595 -3.3335 3.5329 0.4719

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