GENERAL INFO

Title: 000282265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2S
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: -1070.79734580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4636 2.9487 -5.0463 5.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6961 -110.8732 -117.5694 -2.4585 2.9185 6.2928

JOB |

Energies

Energy Value Units
SCF Done: -1070.79727298 Eh
Zero-point correction 0.288277 Eh
Thermal correction to Energy 0.306948 Eh
Thermal correction to Enthalpy 0.307892 Eh
Thermal correction to Gibbs Free Energy 0.236336 Eh
Sum of electronic and zero-point Energies -1070.508996 Eh
Sum of electronic and thermal Energies -1070.490325 Eh
Sum of electronic and thermal Enthalpies -1070.489381 Eh
Sum of electronic and thermal Free Energies -1070.560937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2471 5.6328 -1.6089 5.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2982 -116.5796 -108.7857 3.3474 0.7381 4.4952

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