GENERAL INFO

Title: 000155758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 6 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: -1541.07012553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.7358 -4.3761 -2.6108 35.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
87.3900 -137.3783 -166.2229 52.8512 20.1001 11.1768

JOB |

Energies

Energy Value Units
SCF Done: -1541.07006970 Eh
Zero-point correction 0.450242 Eh
Thermal correction to Energy 0.477256 Eh
Thermal correction to Enthalpy 0.478201 Eh
Thermal correction to Gibbs Free Energy 0.390440 Eh
Sum of electronic and zero-point Energies -1540.619828 Eh
Sum of electronic and thermal Energies -1540.592813 Eh
Sum of electronic and thermal Enthalpies -1540.591869 Eh
Sum of electronic and thermal Free Energies -1540.679629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.6710 -3.6626 1.8775 33.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
71.6190 -135.5401 -169.3319 -46.0372 7.8703 -0.6598

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