GENERAL INFO

Title: 000049056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 2 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: -1226.76978291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1738 -1.0126 1.0119 1.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1604 -135.6467 -131.5099 -3.4350 6.6889 -4.2084

JOB |

Energies

Energy Value Units
SCF Done: -1226.76976589 Eh
Zero-point correction 0.378963 Eh
Thermal correction to Energy 0.401602 Eh
Thermal correction to Enthalpy 0.402546 Eh
Thermal correction to Gibbs Free Energy 0.323037 Eh
Sum of electronic and zero-point Energies -1226.390803 Eh
Sum of electronic and thermal Energies -1226.368164 Eh
Sum of electronic and thermal Enthalpies -1226.367220 Eh
Sum of electronic and thermal Free Energies -1226.446729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1945 -0.9631 1.0557 1.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5775 -136.3523 -130.4345 -2.2908 7.9591 -3.8925

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