GENERAL INFO

Title: 000201365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 3 S 1
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: -1224.47424449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9770 -7.5830 2.3415 8.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6826 -143.2492 -122.5307 25.8912 -1.7552 4.9138

JOB |

Energies

Energy Value Units
SCF Done: -1224.47416890 Eh
Zero-point correction 0.347316 Eh
Thermal correction to Energy 0.369749 Eh
Thermal correction to Enthalpy 0.370693 Eh
Thermal correction to Gibbs Free Energy 0.292134 Eh
Sum of electronic and zero-point Energies -1224.126853 Eh
Sum of electronic and thermal Energies -1224.104420 Eh
Sum of electronic and thermal Enthalpies -1224.103476 Eh
Sum of electronic and thermal Free Energies -1224.182035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3713 -7.6249 1.5295 8.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0899 -135.6112 -121.0196 25.5734 1.7640 0.4721

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