GENERAL INFO

Title: 000123393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1529.75494480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1179 -3.1532 1.1433 5.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0569 -184.6335 -176.0050 14.2021 0.1008 7.3082

JOB |

Energies

Energy Value Units
SCF Done: -1529.75474082 Eh
Zero-point correction 0.474390 Eh
Thermal correction to Energy 0.500476 Eh
Thermal correction to Enthalpy 0.501420 Eh
Thermal correction to Gibbs Free Energy 0.416155 Eh
Sum of electronic and zero-point Energies -1529.280351 Eh
Sum of electronic and thermal Energies -1529.254265 Eh
Sum of electronic and thermal Enthalpies -1529.253320 Eh
Sum of electronic and thermal Free Energies -1529.338586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3831 -3.9455 1.0912 5.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1703 -190.2036 -175.5550 10.9021 1.9139 7.0412

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