GENERAL INFO

Title: 000225587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2S
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: -1183.77715210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5346 -3.8280 2.9193 5.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9345 -112.5739 -120.6664 -18.4093 7.0720 6.3195

JOB |

Energies

Energy Value Units
SCF Done: -1183.77712441 Eh
Zero-point correction 0.283811 Eh
Thermal correction to Energy 0.302052 Eh
Thermal correction to Enthalpy 0.302997 Eh
Thermal correction to Gibbs Free Energy 0.235092 Eh
Sum of electronic and zero-point Energies -1183.493313 Eh
Sum of electronic and thermal Energies -1183.475072 Eh
Sum of electronic and thermal Enthalpies -1183.474128 Eh
Sum of electronic and thermal Free Energies -1183.542032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4488 4.1519 -2.8437 5.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7593 -124.8526 -120.4750 14.3436 -1.5594 9.9514

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