GENERAL INFO

Title: 000260972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2S
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: -1187.35686708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3488 6.0074 -0.0949 6.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4572 -137.4497 -122.2175 12.0887 -2.6023 -0.1651

JOB |

Energies

Energy Value Units
SCF Done: -1187.35673965 Eh
Zero-point correction 0.352683 Eh
Thermal correction to Energy 0.371171 Eh
Thermal correction to Enthalpy 0.372115 Eh
Thermal correction to Gibbs Free Energy 0.305041 Eh
Sum of electronic and zero-point Energies -1187.004056 Eh
Sum of electronic and thermal Energies -1186.985569 Eh
Sum of electronic and thermal Enthalpies -1186.984625 Eh
Sum of electronic and thermal Free Energies -1187.051699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2927 5.9935 -0.4577 6.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6517 -136.8400 -122.4496 -12.9569 -1.4090 1.9568

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