GENERAL INFO

Title: 000183791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 3 S 1
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: -1504.69002624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9094 -2.1329 3.8738 5.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8767 -155.5967 -171.2995 -8.1339 -0.8574 1.4503

JOB |

Energies

Energy Value Units
SCF Done: -1504.69003277 Eh
Zero-point correction 0.337817 Eh
Thermal correction to Energy 0.360933 Eh
Thermal correction to Enthalpy 0.361877 Eh
Thermal correction to Gibbs Free Energy 0.280464 Eh
Sum of electronic and zero-point Energies -1504.352216 Eh
Sum of electronic and thermal Energies -1504.329100 Eh
Sum of electronic and thermal Enthalpies -1504.328155 Eh
Sum of electronic and thermal Free Energies -1504.409569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1035 4.2416 0.1003 5.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3679 -167.3920 -157.4578 4.2421 8.1499 6.3594

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