GENERAL INFO

Title: 000132007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: -1488.12607752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9483 4.9320 -0.5733 5.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2263 -138.7861 -168.6725 2.2676 1.2876 0.2101

JOB |

Energies

Energy Value Units
SCF Done: -1488.12603238 Eh
Zero-point correction 0.400976 Eh
Thermal correction to Energy 0.426123 Eh
Thermal correction to Enthalpy 0.427067 Eh
Thermal correction to Gibbs Free Energy 0.339514 Eh
Sum of electronic and zero-point Energies -1487.725057 Eh
Sum of electronic and thermal Energies -1487.699910 Eh
Sum of electronic and thermal Enthalpies -1487.698965 Eh
Sum of electronic and thermal Free Energies -1487.786518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5645 -5.1661 -0.2819 5.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3067 -139.2679 -168.5126 0.3813 -1.4816 -1.5876

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