GENERAL INFO

Title: 000294799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO3S
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: -1605.00090230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3001 0.8439 4.0549 5.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1636 -153.6262 -188.0558 7.9269 25.7564 7.4672

JOB |

Energies

Energy Value Units
SCF Done: -1605.00088700 Eh
Zero-point correction 0.405914 Eh
Thermal correction to Energy 0.432577 Eh
Thermal correction to Enthalpy 0.433521 Eh
Thermal correction to Gibbs Free Energy 0.345879 Eh
Sum of electronic and zero-point Energies -1604.594973 Eh
Sum of electronic and thermal Energies -1604.568310 Eh
Sum of electronic and thermal Enthalpies -1604.567366 Eh
Sum of electronic and thermal Free Energies -1604.655008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7539 2.8343 -3.5248 5.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7112 -159.2350 -187.7867 -10.4070 22.2397 8.7235

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