GENERAL INFO

Title: 000257172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2S
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: -993.699734403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3736 -0.2531 -2.0321 3.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3876 -97.3077 -96.2083 4.9665 -0.2617 -0.0899

JOB |

Energies

Energy Value Units
SCF Done: -993.699750886 Eh
Zero-point correction 0.257755 Eh
Thermal correction to Energy 0.273796 Eh
Thermal correction to Enthalpy 0.274740 Eh
Thermal correction to Gibbs Free Energy 0.213484 Eh
Sum of electronic and zero-point Energies -993.441996 Eh
Sum of electronic and thermal Energies -993.425955 Eh
Sum of electronic and thermal Enthalpies -993.425011 Eh
Sum of electronic and thermal Free Energies -993.486267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2072 0.6063 -2.1439 3.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1081 -98.6046 -96.6434 4.9440 0.2252 0.4745

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