GENERAL INFO

Title: 000246727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO3S
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: -991.534660493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8253 0.4903 0.9543 2.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5952 -82.9038 -91.6245 -1.9738 6.9072 11.6406

JOB |

Energies

Energy Value Units
SCF Done: -991.534679845 Eh
Zero-point correction 0.223007 Eh
Thermal correction to Energy 0.238546 Eh
Thermal correction to Enthalpy 0.239490 Eh
Thermal correction to Gibbs Free Energy 0.179734 Eh
Sum of electronic and zero-point Energies -991.311673 Eh
Sum of electronic and thermal Energies -991.296134 Eh
Sum of electronic and thermal Enthalpies -991.295190 Eh
Sum of electronic and thermal Free Energies -991.354946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4600 1.1599 1.0019 2.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5476 -83.0530 -88.7782 -3.0260 11.9964 7.6368

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