GENERAL INFO

Title: 000022425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1601.54376666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8487 -2.1244 0.7801 2.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2400 -168.4183 -169.1000 -12.6914 -4.6700 1.9239

JOB |

Energies

Energy Value Units
SCF Done: -1601.54364155 Eh
Zero-point correction 0.426871 Eh
Thermal correction to Energy 0.452131 Eh
Thermal correction to Enthalpy 0.453075 Eh
Thermal correction to Gibbs Free Energy 0.367368 Eh
Sum of electronic and zero-point Energies -1601.116771 Eh
Sum of electronic and thermal Energies -1601.091511 Eh
Sum of electronic and thermal Enthalpies -1601.090567 Eh
Sum of electronic and thermal Free Energies -1601.176274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7347 2.3267 -0.3474 2.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0601 -170.2998 -167.7962 10.1353 8.1038 2.2542

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