GENERAL INFO

Title: 000297081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O3S
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: -1640.66891928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4179 -4.5050 3.5973 7.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7188 -178.4612 -186.0564 8.7213 -24.4612 11.8258

JOB |

Energies

Energy Value Units
SCF Done: -1640.66890352 Eh
Zero-point correction 0.455013 Eh
Thermal correction to Energy 0.482221 Eh
Thermal correction to Enthalpy 0.483166 Eh
Thermal correction to Gibbs Free Energy 0.395335 Eh
Sum of electronic and zero-point Energies -1640.213891 Eh
Sum of electronic and thermal Energies -1640.186682 Eh
Sum of electronic and thermal Enthalpies -1640.185738 Eh
Sum of electronic and thermal Free Energies -1640.273568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7068 4.2908 3.4912 7.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0962 -176.7394 -184.9533 8.3847 24.4560 -9.8181

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