GENERAL INFO

Title: 000221467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO2S
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: -1188.55429903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5795 2.5403 4.6303 5.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0216 -124.5308 -130.6641 6.3304 -1.6968 -7.6296

JOB |

Energies

Energy Value Units
SCF Done: -1188.55418497 Eh
Zero-point correction 0.370827 Eh
Thermal correction to Energy 0.393992 Eh
Thermal correction to Enthalpy 0.394936 Eh
Thermal correction to Gibbs Free Energy 0.314621 Eh
Sum of electronic and zero-point Energies -1188.183358 Eh
Sum of electronic and thermal Energies -1188.160193 Eh
Sum of electronic and thermal Enthalpies -1188.159249 Eh
Sum of electronic and thermal Free Energies -1188.239564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9837 3.2966 3.8456 5.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9554 -130.0403 -127.2912 2.0242 -2.9340 -7.0739

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