GENERAL INFO

Title: 000005473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1302.02172331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2376 3.5777 -0.6272 9.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3938 -111.4558 -123.5035 -6.9973 9.4417 5.1331

JOB |

Energies

Energy Value Units
SCF Done: -1302.02170976 Eh
Zero-point correction 0.386182 Eh
Thermal correction to Energy 0.407467 Eh
Thermal correction to Enthalpy 0.408411 Eh
Thermal correction to Gibbs Free Energy 0.334171 Eh
Sum of electronic and zero-point Energies -1301.635527 Eh
Sum of electronic and thermal Energies -1301.614243 Eh
Sum of electronic and thermal Enthalpies -1301.613299 Eh
Sum of electronic and thermal Free Energies -1301.687539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1495 -3.3802 0.6976 8.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7346 -111.1780 -124.0067 6.7483 -9.7439 4.3220

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