GENERAL INFO

Title: 000229612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO4S
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: -1374.54361358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4037 5.3959 -2.6471 6.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4232 -153.3946 -148.1939 -14.2860 5.3720 5.4362

JOB |

Energies

Energy Value Units
SCF Done: -1374.54355416 Eh
Zero-point correction 0.341175 Eh
Thermal correction to Energy 0.364416 Eh
Thermal correction to Enthalpy 0.365360 Eh
Thermal correction to Gibbs Free Energy 0.284901 Eh
Sum of electronic and zero-point Energies -1374.202379 Eh
Sum of electronic and thermal Energies -1374.179138 Eh
Sum of electronic and thermal Enthalpies -1374.178194 Eh
Sum of electronic and thermal Free Energies -1374.258654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2308 6.0183 -0.1158 6.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1961 -154.4650 -144.9381 -18.5094 -0.1340 0.1078

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