GENERAL INFO

Title: 000004314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -1279.50016262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1868 2.3508 7.0998 7.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3179 -127.5063 -148.4310 -4.2629 1.8923 -8.3625

JOB |

Energies

Energy Value Units
SCF Done: -1279.50016402 Eh
Zero-point correction 0.351605 Eh
Thermal correction to Energy 0.374022 Eh
Thermal correction to Enthalpy 0.374966 Eh
Thermal correction to Gibbs Free Energy 0.296328 Eh
Sum of electronic and zero-point Energies -1279.148559 Eh
Sum of electronic and thermal Energies -1279.126142 Eh
Sum of electronic and thermal Enthalpies -1279.125198 Eh
Sum of electronic and thermal Free Energies -1279.203837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0952 2.8466 -6.9445 7.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3475 -128.2843 -146.2816 5.2837 -0.1462 9.0507

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