GENERAL INFO

Title: 000092387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1186.28876181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1422 0.1319 -1.9721 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3991 -123.7498 -117.5989 -4.9771 17.1331 -3.8814

JOB |

Energies

Energy Value Units
SCF Done: -1186.28873651 Eh
Zero-point correction 0.330695 Eh
Thermal correction to Energy 0.350449 Eh
Thermal correction to Enthalpy 0.351393 Eh
Thermal correction to Gibbs Free Energy 0.281468 Eh
Sum of electronic and zero-point Energies -1185.958042 Eh
Sum of electronic and thermal Energies -1185.938288 Eh
Sum of electronic and thermal Enthalpies -1185.937344 Eh
Sum of electronic and thermal Free Energies -1186.007269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2789 1.5972 0.4634 4.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7272 -114.0825 -125.0072 18.9110 -1.2613 -2.4713

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