GENERAL INFO

Title: 000135934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1601.37745954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4326 6.5421 6.8259 10.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8661 -163.2354 -168.1268 20.3242 21.4239 -11.6074

JOB |

Energies

Energy Value Units
SCF Done: -1601.37745129 Eh
Zero-point correction 0.424535 Eh
Thermal correction to Energy 0.451410 Eh
Thermal correction to Enthalpy 0.452354 Eh
Thermal correction to Gibbs Free Energy 0.364315 Eh
Sum of electronic and zero-point Energies -1600.952917 Eh
Sum of electronic and thermal Energies -1600.926042 Eh
Sum of electronic and thermal Enthalpies -1600.925097 Eh
Sum of electronic and thermal Free Energies -1601.013136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1223 7.9343 5.3383 10.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1329 -159.6637 -168.3284 22.5886 17.6561 -11.7153

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