GENERAL INFO

Title: 000215571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2S
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: -1069.75197715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 -2.3090 -1.8798 3.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7353 -105.5251 -105.3684 -0.6551 -0.2304 -1.1711

JOB |

Energies

Energy Value Units
SCF Done: -1069.75195025 Eh
Zero-point correction 0.267933 Eh
Thermal correction to Energy 0.285611 Eh
Thermal correction to Enthalpy 0.286555 Eh
Thermal correction to Gibbs Free Energy 0.217606 Eh
Sum of electronic and zero-point Energies -1069.484017 Eh
Sum of electronic and thermal Energies -1069.466339 Eh
Sum of electronic and thermal Enthalpies -1069.465395 Eh
Sum of electronic and thermal Free Energies -1069.534344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8165 2.5299 1.6782 3.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8534 -105.5542 -104.7585 1.3630 1.7553 -0.8082

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