GENERAL INFO

Title: 000274240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N3O2S
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: -1563.11793309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9016 -0.4652 2.6947 4.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0234 -149.0164 -182.2690 -13.6127 -18.2874 4.2945

JOB |

Energies

Energy Value Units
SCF Done: -1563.11786771 Eh
Zero-point correction 0.398811 Eh
Thermal correction to Energy 0.426105 Eh
Thermal correction to Enthalpy 0.427050 Eh
Thermal correction to Gibbs Free Energy 0.336200 Eh
Sum of electronic and zero-point Energies -1562.719056 Eh
Sum of electronic and thermal Energies -1562.691762 Eh
Sum of electronic and thermal Enthalpies -1562.690818 Eh
Sum of electronic and thermal Free Energies -1562.781668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5238 -0.1825 -3.2024 4.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9665 -151.7645 -185.5664 -8.4207 6.1617 4.7113

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