GENERAL INFO

Title: 000229603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO3S
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: -1149.52708113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7737 3.8459 0.0563 4.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7009 -117.9489 -112.6144 -7.7289 -0.1534 -0.1299

JOB |

Energies

Energy Value Units
SCF Done: -1149.52706006 Eh
Zero-point correction 0.360589 Eh
Thermal correction to Energy 0.381694 Eh
Thermal correction to Enthalpy 0.382638 Eh
Thermal correction to Gibbs Free Energy 0.307966 Eh
Sum of electronic and zero-point Energies -1149.166471 Eh
Sum of electronic and thermal Energies -1149.145366 Eh
Sum of electronic and thermal Enthalpies -1149.144422 Eh
Sum of electronic and thermal Free Energies -1149.219094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7183 -0.0442 3.8853 4.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0442 -112.6122 -118.9468 -0.0719 7.7257 0.0527

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