GENERAL INFO

Title: 000209059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 3 S 2
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: -1546.29671241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8741 -0.4022 -0.7327 4.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5910 -122.4189 -128.2029 10.5152 2.1106 -4.7208

JOB |

Energies

Energy Value Units
SCF Done: -1546.29661824 Eh
Zero-point correction 0.337349 Eh
Thermal correction to Energy 0.359328 Eh
Thermal correction to Enthalpy 0.360273 Eh
Thermal correction to Gibbs Free Energy 0.282288 Eh
Sum of electronic and zero-point Energies -1545.959269 Eh
Sum of electronic and thermal Energies -1545.937290 Eh
Sum of electronic and thermal Enthalpies -1545.936346 Eh
Sum of electronic and thermal Free Energies -1546.014330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8712 -0.0675 -0.8516 4.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2729 -119.8670 -130.8177 7.8224 -7.0779 -0.8268

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