GENERAL INFO

Title: 000006016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1205.84727911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2224 -3.5143 -0.0400 14.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0994 -104.2006 -123.3241 6.8179 -0.8522 -0.6752

JOB |

Energies

Energy Value Units
SCF Done: -1205.84730196 Eh
Zero-point correction 0.371447 Eh
Thermal correction to Energy 0.391641 Eh
Thermal correction to Enthalpy 0.392585 Eh
Thermal correction to Gibbs Free Energy 0.322685 Eh
Sum of electronic and zero-point Energies -1205.475855 Eh
Sum of electronic and thermal Energies -1205.455661 Eh
Sum of electronic and thermal Enthalpies -1205.454717 Eh
Sum of electronic and thermal Free Energies -1205.524617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6412 -3.2598 -0.3289 14.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4499 -104.6714 -123.2079 -5.6590 -1.1395 1.8775

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