GENERAL INFO

Title: 000009653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 1 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1149.58896734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7339 2.0241 0.8492 11.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2386 -96.9494 -110.1781 -5.8766 0.8572 0.0845

JOB |

Energies

Energy Value Units
SCF Done: -1149.58890468 Eh
Zero-point correction 0.345997 Eh
Thermal correction to Energy 0.365689 Eh
Thermal correction to Enthalpy 0.366633 Eh
Thermal correction to Gibbs Free Energy 0.296360 Eh
Sum of electronic and zero-point Energies -1149.242908 Eh
Sum of electronic and thermal Energies -1149.223216 Eh
Sum of electronic and thermal Enthalpies -1149.222272 Eh
Sum of electronic and thermal Free Energies -1149.292544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4086 -2.2387 -1.3832 10.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2034 -95.7612 -110.0763 10.0504 2.5285 1.5908

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