GENERAL INFO

Title: 000201933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 1 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: -1490.52882497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9146 0.5139 1.1498 4.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8834 -176.4528 -162.6079 -0.0675 6.9057 -5.8276

JOB |

Energies

Energy Value Units
SCF Done: -1490.52883743 Eh
Zero-point correction 0.449363 Eh
Thermal correction to Energy 0.474067 Eh
Thermal correction to Enthalpy 0.475011 Eh
Thermal correction to Gibbs Free Energy 0.393130 Eh
Sum of electronic and zero-point Energies -1490.079474 Eh
Sum of electronic and thermal Energies -1490.054771 Eh
Sum of electronic and thermal Enthalpies -1490.053826 Eh
Sum of electronic and thermal Free Energies -1490.135707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0822 0.2783 0.4124 4.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1298 -170.3429 -169.8112 -6.2347 -3.0332 8.5462

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