GENERAL INFO

Title: 000117236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 4 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: -1531.51326507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7420 -1.1876 1.2186 5.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1748 -160.3406 -180.3210 -16.2131 7.1068 2.8356

JOB |

Energies

Energy Value Units
SCF Done: -1531.51314486 Eh
Zero-point correction 0.453507 Eh
Thermal correction to Energy 0.481138 Eh
Thermal correction to Enthalpy 0.482082 Eh
Thermal correction to Gibbs Free Energy 0.394153 Eh
Sum of electronic and zero-point Energies -1531.059638 Eh
Sum of electronic and thermal Energies -1531.032007 Eh
Sum of electronic and thermal Enthalpies -1531.031063 Eh
Sum of electronic and thermal Free Energies -1531.118992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6983 1.3777 1.1877 5.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3808 -162.8606 -177.9130 -17.3252 -5.1387 -6.1073

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