GENERAL INFO

Title: 000296022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NS
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: -881.402186870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2212 -0.3637 0.3322 1.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2911 -85.7208 -83.7846 -0.3082 3.9091 4.0553

JOB |

Energies

Energy Value Units
SCF Done: -881.402156360 Eh
Zero-point correction 0.252531 Eh
Thermal correction to Energy 0.267194 Eh
Thermal correction to Enthalpy 0.268138 Eh
Thermal correction to Gibbs Free Energy 0.208417 Eh
Sum of electronic and zero-point Energies -881.149625 Eh
Sum of electronic and thermal Energies -881.134963 Eh
Sum of electronic and thermal Enthalpies -881.134018 Eh
Sum of electronic and thermal Free Energies -881.193739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2529 0.3263 0.2403 1.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8269 -87.8095 -81.7118 -0.6132 -4.1704 -2.0659

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