GENERAL INFO

Title: 000297354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3S
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: -1144.74559085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3214 4.1646 1.2373 6.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1920 -114.9078 -104.8558 2.2946 3.6348 -3.8911

JOB |

Energies

Energy Value Units
SCF Done: -1144.74550907 Eh
Zero-point correction 0.271567 Eh
Thermal correction to Energy 0.289010 Eh
Thermal correction to Enthalpy 0.289954 Eh
Thermal correction to Gibbs Free Energy 0.224657 Eh
Sum of electronic and zero-point Energies -1144.473942 Eh
Sum of electronic and thermal Energies -1144.456499 Eh
Sum of electronic and thermal Enthalpies -1144.455555 Eh
Sum of electronic and thermal Free Energies -1144.520852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9719 4.3175 -1.7719 6.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5289 -114.7959 -106.2713 -0.2425 3.3099 5.5332

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