GENERAL INFO

Title: 000270097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO4S
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: -1375.75289716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1566 4.6427 2.0584 7.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3596 -142.6271 -141.1394 19.7912 22.3726 0.0391

JOB |

Energies

Energy Value Units
SCF Done: -1375.75278785 Eh
Zero-point correction 0.367493 Eh
Thermal correction to Energy 0.389880 Eh
Thermal correction to Enthalpy 0.390825 Eh
Thermal correction to Gibbs Free Energy 0.313573 Eh
Sum of electronic and zero-point Energies -1375.385295 Eh
Sum of electronic and thermal Energies -1375.362907 Eh
Sum of electronic and thermal Enthalpies -1375.361963 Eh
Sum of electronic and thermal Free Energies -1375.439215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3380 1.5294 4.6018 7.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0651 -141.9197 -140.6539 -3.8730 28.6625 -1.1334

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