GENERAL INFO

Title: 000213296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29N2O2S
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: -1473.89292095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8795 -1.9811 2.1904 13.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0948 -138.5550 -141.1959 15.2950 -1.9997 9.1219

JOB |

Energies

Energy Value Units
SCF Done: -1473.89270155 Eh
Zero-point correction 0.463974 Eh
Thermal correction to Energy 0.488962 Eh
Thermal correction to Enthalpy 0.489906 Eh
Thermal correction to Gibbs Free Energy 0.409000 Eh
Sum of electronic and zero-point Energies -1473.428727 Eh
Sum of electronic and thermal Energies -1473.403740 Eh
Sum of electronic and thermal Enthalpies -1473.402795 Eh
Sum of electronic and thermal Free Energies -1473.483701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2657 -1.9296 -1.3750 12.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3081 -134.5120 -147.8956 -0.1332 8.6344 -6.0447

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