GENERAL INFO

Title: 000257208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O2S
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: -1128.69549998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6065 -0.0186 4.9161 4.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0333 -103.7924 -119.3989 1.6455 3.5181 -11.1820

JOB |

Energies

Energy Value Units
SCF Done: -1128.69549720 Eh
Zero-point correction 0.350906 Eh
Thermal correction to Energy 0.372833 Eh
Thermal correction to Enthalpy 0.373777 Eh
Thermal correction to Gibbs Free Energy 0.298673 Eh
Sum of electronic and zero-point Energies -1128.344591 Eh
Sum of electronic and thermal Energies -1128.322664 Eh
Sum of electronic and thermal Enthalpies -1128.321720 Eh
Sum of electronic and thermal Free Energies -1128.396824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8065 -0.4362 -4.8678 4.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9016 -105.5972 -118.4264 -0.7648 -3.8455 -12.2175

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