GENERAL INFO

Title: 000251799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3S
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: -1449.20922559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3721 -8.2244 -1.5488 8.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8969 -143.2849 -150.8751 -8.4908 -9.8032 -8.3540

JOB |

Energies

Energy Value Units
SCF Done: -1449.20916974 Eh
Zero-point correction 0.316184 Eh
Thermal correction to Energy 0.339506 Eh
Thermal correction to Enthalpy 0.340450 Eh
Thermal correction to Gibbs Free Energy 0.257868 Eh
Sum of electronic and zero-point Energies -1448.892985 Eh
Sum of electronic and thermal Energies -1448.869664 Eh
Sum of electronic and thermal Enthalpies -1448.868720 Eh
Sum of electronic and thermal Free Energies -1448.951302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5434 7.6916 -2.9386 8.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7941 -142.8267 -154.7732 -7.6990 8.8155 9.3845

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