GENERAL INFO

Title: 000219667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2S
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: -954.389211588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5345 -1.8317 -1.9863 2.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4243 -82.2133 -103.4207 -3.0588 0.6252 0.2950

JOB |

Energies

Energy Value Units
SCF Done: -954.389132387 Eh
Zero-point correction 0.226377 Eh
Thermal correction to Energy 0.242863 Eh
Thermal correction to Enthalpy 0.243807 Eh
Thermal correction to Gibbs Free Energy 0.178568 Eh
Sum of electronic and zero-point Energies -954.162755 Eh
Sum of electronic and thermal Energies -954.146270 Eh
Sum of electronic and thermal Enthalpies -954.145325 Eh
Sum of electronic and thermal Free Energies -954.210564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6316 -2.6212 0.5646 2.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6243 -97.2286 -88.2541 -3.6290 -0.3531 -7.5128

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