GENERAL INFO

Title: 000112661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 7 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: -1749.78980543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1577 -3.7911 0.0558 8.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9598 -174.3081 -154.4201 14.3831 -0.7806 -11.7272

JOB |

Energies

Energy Value Units
SCF Done: -1749.78975650 Eh
Zero-point correction 0.331443 Eh
Thermal correction to Energy 0.359226 Eh
Thermal correction to Enthalpy 0.360170 Eh
Thermal correction to Gibbs Free Energy 0.269643 Eh
Sum of electronic and zero-point Energies -1749.458313 Eh
Sum of electronic and thermal Energies -1749.430531 Eh
Sum of electronic and thermal Enthalpies -1749.429586 Eh
Sum of electronic and thermal Free Energies -1749.520113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2066 -1.1004 3.5299 8.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4466 -148.5523 -179.3810 -3.3925 12.0985 -2.9292

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