GENERAL INFO

Title: 000022314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19254
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: -1456.22961972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3329 -2.9694 1.2112 3.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0848 -138.6885 -162.9431 1.8925 2.0185 1.9172

JOB |

Energies

Energy Value Units
SCF Done: -1456.22961456 Eh
Zero-point correction 0.502345 Eh
Thermal correction to Energy 0.531022 Eh
Thermal correction to Enthalpy 0.531966 Eh
Thermal correction to Gibbs Free Energy 0.438513 Eh
Sum of electronic and zero-point Energies -1455.727270 Eh
Sum of electronic and thermal Energies -1455.698592 Eh
Sum of electronic and thermal Enthalpies -1455.697648 Eh
Sum of electronic and thermal Free Energies -1455.791102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0929 3.9200 -0.6781 3.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3532 -136.7681 -163.4572 -4.6226 0.4116 0.4677

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