GENERAL INFO

Title: 000257032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162128
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: -1145.92326168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3145 -1.8277 -1.4895 3.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6905 -115.9000 -114.4863 4.1055 -6.5730 1.5654

JOB |

Energies

Energy Value Units
SCF Done: -1145.92321049 Eh
Zero-point correction 0.281158 Eh
Thermal correction to Energy 0.299136 Eh
Thermal correction to Enthalpy 0.300080 Eh
Thermal correction to Gibbs Free Energy 0.234044 Eh
Sum of electronic and zero-point Energies -1145.642052 Eh
Sum of electronic and thermal Energies -1145.624074 Eh
Sum of electronic and thermal Enthalpies -1145.623130 Eh
Sum of electronic and thermal Free Energies -1145.689167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 -2.3659 -1.6304 3.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6906 -113.7643 -116.2524 4.0276 -6.8739 0.0179

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