GENERAL INFO

Title: 000186327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 2 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: -1144.71582206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2961 0.3203 -1.9694 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2564 -104.4802 -110.8641 1.6751 -1.5954 -5.6391

JOB |

Energies

Energy Value Units
SCF Done: -1144.71573150 Eh
Zero-point correction 0.258361 Eh
Thermal correction to Energy 0.276325 Eh
Thermal correction to Enthalpy 0.277269 Eh
Thermal correction to Gibbs Free Energy 0.211147 Eh
Sum of electronic and zero-point Energies -1144.457371 Eh
Sum of electronic and thermal Energies -1144.439406 Eh
Sum of electronic and thermal Enthalpies -1144.438462 Eh
Sum of electronic and thermal Free Energies -1144.504585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2141 -0.1856 1.9971 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8844 -105.0724 -109.5283 -1.7970 0.7795 -6.1076

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