GENERAL INFO

Title: 000052540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 2 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: -1471.37459607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9795 -1.9000 -0.9470 2.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5953 -119.0606 -117.5524 22.0605 -0.2113 4.5570

JOB |

Energies

Energy Value Units
SCF Done: -1471.37466394 Eh
Zero-point correction 0.336356 Eh
Thermal correction to Energy 0.358190 Eh
Thermal correction to Enthalpy 0.359134 Eh
Thermal correction to Gibbs Free Energy 0.280025 Eh
Sum of electronic and zero-point Energies -1471.038308 Eh
Sum of electronic and thermal Energies -1471.016474 Eh
Sum of electronic and thermal Enthalpies -1471.015530 Eh
Sum of electronic and thermal Free Energies -1471.094639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0955 2.0470 -0.2736 2.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2082 -117.6764 -122.8768 19.0457 6.6406 -7.2471

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