GENERAL INFO

Title: 000200731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 4 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: -1656.66528305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5179 -3.7366 4.9188 8.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1060 -216.5714 -171.0736 6.9206 -16.2908 17.2576

JOB |

Energies

Energy Value Units
SCF Done: -1656.66531758 Eh
Zero-point correction 0.440224 Eh
Thermal correction to Energy 0.467431 Eh
Thermal correction to Enthalpy 0.468375 Eh
Thermal correction to Gibbs Free Energy 0.380840 Eh
Sum of electronic and zero-point Energies -1656.225093 Eh
Sum of electronic and thermal Energies -1656.197887 Eh
Sum of electronic and thermal Enthalpies -1656.196943 Eh
Sum of electronic and thermal Free Energies -1656.284477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5990 4.6978 5.2162 8.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9081 -183.6252 -175.1198 8.9267 -25.2884 -5.4280

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