GENERAL INFO

Title: 000284872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO3S
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: -1068.61679108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7815 4.1316 0.8329 5.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2124 -104.5985 -88.6638 -13.1029 1.3757 -6.3602

JOB |

Energies

Energy Value Units
SCF Done: -1068.61676563 Eh
Zero-point correction 0.262747 Eh
Thermal correction to Energy 0.277387 Eh
Thermal correction to Enthalpy 0.278331 Eh
Thermal correction to Gibbs Free Energy 0.221412 Eh
Sum of electronic and zero-point Energies -1068.354019 Eh
Sum of electronic and thermal Energies -1068.339378 Eh
Sum of electronic and thermal Enthalpies -1068.338434 Eh
Sum of electronic and thermal Free Energies -1068.395354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9407 3.9075 1.1258 5.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8342 -102.2932 -89.5488 -10.9747 0.0124 -7.4254

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