GENERAL INFO

Title: 000282206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2S
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: -955.395364481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7927 3.2508 -1.7645 6.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0903 -82.7200 -93.2566 12.0698 -5.7540 2.1259

JOB |

Energies

Energy Value Units
SCF Done: -955.395338547 Eh
Zero-point correction 0.247167 Eh
Thermal correction to Energy 0.262485 Eh
Thermal correction to Enthalpy 0.263429 Eh
Thermal correction to Gibbs Free Energy 0.205066 Eh
Sum of electronic and zero-point Energies -955.148172 Eh
Sum of electronic and thermal Energies -955.132854 Eh
Sum of electronic and thermal Enthalpies -955.131909 Eh
Sum of electronic and thermal Free Energies -955.190272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8178 3.3853 -1.4078 6.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0861 -83.0438 -92.2862 12.1118 -4.2317 1.4287

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