GENERAL INFO

Title: 000021696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 3 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: -1456.23034474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0708 2.5181 0.9502 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9464 -139.1551 -162.8976 4.6434 -1.6171 -3.1814

JOB |

Energies

Energy Value Units
SCF Done: -1456.23024436 Eh
Zero-point correction 0.502759 Eh
Thermal correction to Energy 0.529717 Eh
Thermal correction to Enthalpy 0.530661 Eh
Thermal correction to Gibbs Free Energy 0.442344 Eh
Sum of electronic and zero-point Energies -1455.727485 Eh
Sum of electronic and thermal Energies -1455.700528 Eh
Sum of electronic and thermal Enthalpies -1455.699583 Eh
Sum of electronic and thermal Free Energies -1455.787900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4218 3.2485 0.5475 3.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4174 -137.2538 -163.5400 6.9207 0.9396 -0.7655

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