GENERAL INFO

Title: 000195539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 1 O 4 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: -1641.08183104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4896 -6.0225 -0.3757 9.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5793 -184.0515 -161.8343 11.0484 -8.1376 7.9369

JOB |

Energies

Energy Value Units
SCF Done: -1641.08178839 Eh
Zero-point correction 0.385862 Eh
Thermal correction to Energy 0.412796 Eh
Thermal correction to Enthalpy 0.413741 Eh
Thermal correction to Gibbs Free Energy 0.326497 Eh
Sum of electronic and zero-point Energies -1640.695926 Eh
Sum of electronic and thermal Energies -1640.668992 Eh
Sum of electronic and thermal Enthalpies -1640.668048 Eh
Sum of electronic and thermal Free Energies -1640.755292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6251 7.6695 1.4245 9.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5998 -181.3220 -167.4947 3.7059 6.4782 -14.1371

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