GENERAL INFO

Title: 000163028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -1343.10880162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3787 2.8793 1.1799 3.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4947 -145.2967 -150.7708 -9.5126 12.5184 -1.1995

JOB |

Energies

Energy Value Units
SCF Done: -1343.10871561 Eh
Zero-point correction 0.430141 Eh
Thermal correction to Energy 0.454104 Eh
Thermal correction to Enthalpy 0.455048 Eh
Thermal correction to Gibbs Free Energy 0.370703 Eh
Sum of electronic and zero-point Energies -1342.678575 Eh
Sum of electronic and thermal Energies -1342.654612 Eh
Sum of electronic and thermal Enthalpies -1342.653668 Eh
Sum of electronic and thermal Free Energies -1342.738013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3933 -0.9241 2.9593 3.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6091 -147.6275 -147.8506 -15.3540 -1.8513 -3.3778

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