GENERAL INFO

Title: 000109299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1148.31254920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3934 -1.4056 2.1129 2.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0041 -130.3131 -114.6892 -0.4089 1.9247 -4.9355

JOB |

Energies

Energy Value Units
SCF Done: -1148.31249139 Eh
Zero-point correction 0.329879 Eh
Thermal correction to Energy 0.347238 Eh
Thermal correction to Enthalpy 0.348182 Eh
Thermal correction to Gibbs Free Energy 0.282024 Eh
Sum of electronic and zero-point Energies -1147.982612 Eh
Sum of electronic and thermal Energies -1147.965254 Eh
Sum of electronic and thermal Enthalpies -1147.964310 Eh
Sum of electronic and thermal Free Energies -1148.030468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4282 -1.0902 2.2859 2.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9390 -131.4096 -113.4197 0.8065 2.2065 -2.5474

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