GENERAL INFO

Title: 000018655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1491.70464944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7898 -0.2163 -1.1414 1.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1586 -162.1352 -177.3925 -7.2981 -3.4581 1.6123

JOB |

Energies

Energy Value Units
SCF Done: -1491.70459819 Eh
Zero-point correction 0.465864 Eh
Thermal correction to Energy 0.494078 Eh
Thermal correction to Enthalpy 0.495022 Eh
Thermal correction to Gibbs Free Energy 0.401597 Eh
Sum of electronic and zero-point Energies -1491.238734 Eh
Sum of electronic and thermal Energies -1491.210520 Eh
Sum of electronic and thermal Enthalpies -1491.209576 Eh
Sum of electronic and thermal Free Energies -1491.303001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7752 -0.4115 -1.0977 1.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6239 -161.7353 -176.5851 -8.2973 -2.7939 -0.6508

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