GENERAL INFO

Title: 000114329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 2 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: -1473.35271915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5455 2.0440 1.0525 2.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2174 -152.6371 -178.7207 1.5511 8.9579 -7.8542

JOB |

Energies

Energy Value Units
SCF Done: -1473.35271437 Eh
Zero-point correction 0.444814 Eh
Thermal correction to Energy 0.471564 Eh
Thermal correction to Enthalpy 0.472508 Eh
Thermal correction to Gibbs Free Energy 0.388130 Eh
Sum of electronic and zero-point Energies -1472.907900 Eh
Sum of electronic and thermal Energies -1472.881150 Eh
Sum of electronic and thermal Enthalpies -1472.880206 Eh
Sum of electronic and thermal Free Energies -1472.964585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3812 2.5180 -1.0912 2.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2917 -152.0392 -178.0157 1.8740 7.1206 10.8522

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