GENERAL INFO

Title: 000026026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1451.67092538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7049 -2.6480 -2.4869 4.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2103 -123.9353 -151.3059 4.6252 -11.9755 -0.7240

JOB |

Energies

Energy Value Units
SCF Done: -1451.67090246 Eh
Zero-point correction 0.431787 Eh
Thermal correction to Energy 0.456901 Eh
Thermal correction to Enthalpy 0.457846 Eh
Thermal correction to Gibbs Free Energy 0.371595 Eh
Sum of electronic and zero-point Energies -1451.239115 Eh
Sum of electronic and thermal Energies -1451.214001 Eh
Sum of electronic and thermal Enthalpies -1451.213057 Eh
Sum of electronic and thermal Free Energies -1451.299307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7351 3.1174 -1.8481 4.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1443 -123.2055 -152.0950 5.2980 10.8135 1.2469

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