GENERAL INFO

Title: 000105410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1696.43426435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9509 -0.5002 -0.7127 1.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.9670 -129.8236 -179.0092 -0.3013 -5.5709 4.3745

JOB |

Energies

Energy Value Units
SCF Done: -1696.43423585 Eh
Zero-point correction 0.479547 Eh
Thermal correction to Energy 0.511095 Eh
Thermal correction to Enthalpy 0.512039 Eh
Thermal correction to Gibbs Free Energy 0.413482 Eh
Sum of electronic and zero-point Energies -1695.954689 Eh
Sum of electronic and thermal Energies -1695.923141 Eh
Sum of electronic and thermal Enthalpies -1695.922197 Eh
Sum of electronic and thermal Free Energies -1696.020753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6154 -0.7810 0.6425 1.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.9586 -129.4936 -179.4005 -1.4119 -2.5096 -2.6471

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