GENERAL INFO

Title: 000212648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO2S
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: -1264.66906618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7189 -3.1397 3.5262 5.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0375 -138.0848 -141.5883 4.7084 -5.4352 6.3666

JOB |

Energies

Energy Value Units
SCF Done: -1264.66893696 Eh
Zero-point correction 0.384100 Eh
Thermal correction to Energy 0.405618 Eh
Thermal correction to Enthalpy 0.406563 Eh
Thermal correction to Gibbs Free Energy 0.332779 Eh
Sum of electronic and zero-point Energies -1264.284837 Eh
Sum of electronic and thermal Energies -1264.263319 Eh
Sum of electronic and thermal Enthalpies -1264.262374 Eh
Sum of electronic and thermal Free Energies -1264.336158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7405 -4.3306 -1.8620 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8527 -144.4552 -135.4652 -6.5574 -2.7712 -4.8873

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