GENERAL INFO

Title: 000263839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO5S
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: -1297.57578936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1217 -0.6291 4.2351 4.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9034 -108.0627 -129.2793 -2.1464 -4.2800 -2.0210

JOB |

Energies

Energy Value Units
SCF Done: -1297.57577106 Eh
Zero-point correction 0.325529 Eh
Thermal correction to Energy 0.346298 Eh
Thermal correction to Enthalpy 0.347242 Eh
Thermal correction to Gibbs Free Energy 0.274777 Eh
Sum of electronic and zero-point Energies -1297.250242 Eh
Sum of electronic and thermal Energies -1297.229473 Eh
Sum of electronic and thermal Enthalpies -1297.228529 Eh
Sum of electronic and thermal Free Energies -1297.300994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7579 0.8411 -4.2789 4.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1862 -108.6195 -128.0360 1.7410 5.0838 -1.9444

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