GENERAL INFO

Title: 000149754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1508.17651605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7179 -1.6650 4.1137 4.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6323 -144.6039 -169.3491 -17.2804 8.8001 5.9815

JOB |

Energies

Energy Value Units
SCF Done: -1508.17653831 Eh
Zero-point correction 0.402247 Eh
Thermal correction to Energy 0.428092 Eh
Thermal correction to Enthalpy 0.429036 Eh
Thermal correction to Gibbs Free Energy 0.344342 Eh
Sum of electronic and zero-point Energies -1507.774291 Eh
Sum of electronic and thermal Energies -1507.748447 Eh
Sum of electronic and thermal Enthalpies -1507.747502 Eh
Sum of electronic and thermal Free Energies -1507.832197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5305 -2.0277 -3.9770 4.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0484 -147.6830 -168.5398 16.5735 6.0660 -8.2408

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