GENERAL INFO

Title: 000220328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NOS
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: -1032.72388299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0824 -0.8555 1.0205 1.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1833 -103.9172 -101.8154 -3.7964 1.2607 -4.0607

JOB |

Energies

Energy Value Units
SCF Done: -1032.72358262 Eh
Zero-point correction 0.273967 Eh
Thermal correction to Energy 0.288497 Eh
Thermal correction to Enthalpy 0.289442 Eh
Thermal correction to Gibbs Free Energy 0.230283 Eh
Sum of electronic and zero-point Energies -1032.449616 Eh
Sum of electronic and thermal Energies -1032.435085 Eh
Sum of electronic and thermal Enthalpies -1032.434141 Eh
Sum of electronic and thermal Free Energies -1032.493300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0950 -1.3063 0.2569 1.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0932 -99.1448 -107.1276 3.7290 -0.7131 -1.0857

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