GENERAL INFO

Title: 000288193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO2S
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: -1224.35224341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5788 -1.8931 -2.8401 4.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9252 -135.0475 -124.0112 13.9936 4.2002 -6.9471

JOB |

Energies

Energy Value Units
SCF Done: -1224.35236644 Eh
Zero-point correction 0.333164 Eh
Thermal correction to Energy 0.353433 Eh
Thermal correction to Enthalpy 0.354377 Eh
Thermal correction to Gibbs Free Energy 0.283211 Eh
Sum of electronic and zero-point Energies -1224.019203 Eh
Sum of electronic and thermal Energies -1223.998934 Eh
Sum of electronic and thermal Enthalpies -1223.997990 Eh
Sum of electronic and thermal Free Energies -1224.069155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5044 -3.4659 -0.1309 4.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6724 -135.4716 -125.0517 11.0978 -5.6206 8.0596

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