GENERAL INFO

Title: 000263881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO2S
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: -1145.68086402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4274 3.5410 2.9339 4.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3160 -120.0927 -116.7655 7.3748 8.1180 -7.3328

JOB |

Energies

Energy Value Units
SCF Done: -1145.68076344 Eh
Zero-point correction 0.281520 Eh
Thermal correction to Energy 0.296825 Eh
Thermal correction to Enthalpy 0.297769 Eh
Thermal correction to Gibbs Free Energy 0.238573 Eh
Sum of electronic and zero-point Energies -1145.399243 Eh
Sum of electronic and thermal Energies -1145.383938 Eh
Sum of electronic and thermal Enthalpies -1145.382994 Eh
Sum of electronic and thermal Free Energies -1145.442191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4425 -4.5945 0.1467 4.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3079 -124.8276 -111.0339 11.0953 -0.2769 0.2680

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