GENERAL INFO

Title: 000004940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1357.92597154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1238 -3.4089 -1.9705 5.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9048 -144.9082 -152.6444 -9.8562 2.5998 7.8175

JOB |

Energies

Energy Value Units
SCF Done: -1357.92599673 Eh
Zero-point correction 0.393070 Eh
Thermal correction to Energy 0.417177 Eh
Thermal correction to Enthalpy 0.418122 Eh
Thermal correction to Gibbs Free Energy 0.338525 Eh
Sum of electronic and zero-point Energies -1357.532926 Eh
Sum of electronic and thermal Energies -1357.508819 Eh
Sum of electronic and thermal Enthalpies -1357.507875 Eh
Sum of electronic and thermal Free Energies -1357.587472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 3.8467 2.1224 5.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5537 -149.0735 -152.0387 12.3136 -1.1142 7.8469

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