GENERAL INFO

Title: 000294077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2S
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: -877.115510229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0674 -0.4069 -2.2307 2.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8415 -74.0143 -80.0427 3.6425 -1.9898 -2.8653

JOB |

Energies

Energy Value Units
SCF Done: -877.115551555 Eh
Zero-point correction 0.197613 Eh
Thermal correction to Energy 0.209929 Eh
Thermal correction to Enthalpy 0.210873 Eh
Thermal correction to Gibbs Free Energy 0.157236 Eh
Sum of electronic and zero-point Energies -876.917938 Eh
Sum of electronic and thermal Energies -876.905622 Eh
Sum of electronic and thermal Enthalpies -876.904678 Eh
Sum of electronic and thermal Free Energies -876.958315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8118 -1.7605 -1.5887 2.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0115 -78.1420 -75.4296 3.7514 -1.9904 -3.3856

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