GENERAL INFO

Title: 000211447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO4S
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: -1412.74336701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 -1.5844 0.9424 1.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6456 -127.3396 -125.3136 0.6998 -1.6123 -11.9558

JOB |

Energies

Energy Value Units
SCF Done: -1412.74342150 Eh
Zero-point correction 0.348246 Eh
Thermal correction to Energy 0.373247 Eh
Thermal correction to Enthalpy 0.374191 Eh
Thermal correction to Gibbs Free Energy 0.289842 Eh
Sum of electronic and zero-point Energies -1412.395175 Eh
Sum of electronic and thermal Energies -1412.370175 Eh
Sum of electronic and thermal Enthalpies -1412.369231 Eh
Sum of electronic and thermal Free Energies -1412.453579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5295 1.7491 -0.4442 1.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0169 -114.7808 -138.3068 5.0484 0.4663 1.1050

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