GENERAL INFO

Title: 000299939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3S
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: -1335.12883874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7317 -4.1356 4.5179 7.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1467 -128.7936 -140.6212 0.3885 -6.3036 13.5955

JOB |

Energies

Energy Value Units
SCF Done: -1335.12887507 Eh
Zero-point correction 0.297378 Eh
Thermal correction to Energy 0.318799 Eh
Thermal correction to Enthalpy 0.319743 Eh
Thermal correction to Gibbs Free Energy 0.243199 Eh
Sum of electronic and zero-point Energies -1334.831498 Eh
Sum of electronic and thermal Energies -1334.810076 Eh
Sum of electronic and thermal Enthalpies -1334.809132 Eh
Sum of electronic and thermal Free Energies -1334.885676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3732 5.2714 2.1277 7.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2825 -132.7893 -127.9174 4.3893 10.3790 -13.5149

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