GENERAL INFO

Title: 000285325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NOS
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: -914.938932875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1330 2.1012 -0.0032 2.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7565 -80.6676 -86.9225 1.6382 -0.5906 -0.1613

JOB |

Energies

Energy Value Units
SCF Done: -914.938936504 Eh
Zero-point correction 0.186496 Eh
Thermal correction to Energy 0.199072 Eh
Thermal correction to Enthalpy 0.200016 Eh
Thermal correction to Gibbs Free Energy 0.147228 Eh
Sum of electronic and zero-point Energies -914.752440 Eh
Sum of electronic and thermal Energies -914.739865 Eh
Sum of electronic and thermal Enthalpies -914.738921 Eh
Sum of electronic and thermal Free Energies -914.791709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0645 -2.1367 0.0006 2.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6575 -81.4232 -86.9372 -2.0028 -0.0003 0.0012

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