GENERAL INFO

Title: 000296084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21NO2S
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: -1528.84926437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7729 1.0591 -1.0401 4.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0612 -170.6104 -169.7341 4.4448 -5.2602 3.4958

JOB |

Energies

Energy Value Units
SCF Done: -1528.84926145 Eh
Zero-point correction 0.384520 Eh
Thermal correction to Energy 0.408954 Eh
Thermal correction to Enthalpy 0.409898 Eh
Thermal correction to Gibbs Free Energy 0.326138 Eh
Sum of electronic and zero-point Energies -1528.464741 Eh
Sum of electronic and thermal Energies -1528.440307 Eh
Sum of electronic and thermal Enthalpies -1528.439363 Eh
Sum of electronic and thermal Free Energies -1528.523123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7946 0.8824 1.1025 4.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3684 -170.2645 -169.5156 -4.6268 -4.3288 -3.1730

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