GENERAL INFO

Title: 000272849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O2S
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: -1430.71308240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8988 -4.8355 3.2691 6.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4859 -154.9642 -157.0132 7.6604 -4.8515 14.5194

JOB |

Energies

Energy Value Units
SCF Done: -1430.71317173 Eh
Zero-point correction 0.354969 Eh
Thermal correction to Energy 0.377751 Eh
Thermal correction to Enthalpy 0.378695 Eh
Thermal correction to Gibbs Free Energy 0.299697 Eh
Sum of electronic and zero-point Energies -1430.358203 Eh
Sum of electronic and thermal Energies -1430.335421 Eh
Sum of electronic and thermal Enthalpies -1430.334477 Eh
Sum of electronic and thermal Free Energies -1430.413475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7578 -5.4977 -2.0857 6.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1062 -162.0001 -150.3909 -7.7791 -2.3020 -13.8120

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