GENERAL INFO

Title: 000233411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2S
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: -1149.31148418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1741 2.7661 2.9200 5.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5185 -109.4602 -120.0337 -4.0238 -12.8319 -7.2355

JOB |

Energies

Energy Value Units
SCF Done: -1149.31149484 Eh
Zero-point correction 0.342153 Eh
Thermal correction to Energy 0.364450 Eh
Thermal correction to Enthalpy 0.365394 Eh
Thermal correction to Gibbs Free Energy 0.290476 Eh
Sum of electronic and zero-point Energies -1148.969342 Eh
Sum of electronic and thermal Energies -1148.947045 Eh
Sum of electronic and thermal Enthalpies -1148.946100 Eh
Sum of electronic and thermal Free Energies -1149.021019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4121 2.5423 2.7709 5.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3940 -108.6045 -119.2584 -2.2575 -12.5781 -6.2114

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