GENERAL INFO

Title: 000066680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 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: -1450.39049008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0673 1.1020 -1.0572 8.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9557 -144.1656 -153.5566 9.9925 -8.9690 0.4729

JOB |

Energies

Energy Value Units
SCF Done: -1450.39057733 Eh
Zero-point correction 0.340337 Eh
Thermal correction to Energy 0.363507 Eh
Thermal correction to Enthalpy 0.364451 Eh
Thermal correction to Gibbs Free Energy 0.283995 Eh
Sum of electronic and zero-point Energies -1450.050240 Eh
Sum of electronic and thermal Energies -1450.027070 Eh
Sum of electronic and thermal Enthalpies -1450.026126 Eh
Sum of electronic and thermal Free Energies -1450.106583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0928 0.8850 -1.0649 8.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2332 -144.6573 -152.5068 7.6635 -9.5109 -1.9132

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