GENERAL INFO

Title: 000236075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4S
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: -1411.34329444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0534 6.4466 2.8037 7.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9871 -146.0015 -144.0965 -5.6225 -4.4255 -9.7921

JOB |

Energies

Energy Value Units
SCF Done: -1411.34317410 Eh
Zero-point correction 0.323860 Eh
Thermal correction to Energy 0.346522 Eh
Thermal correction to Enthalpy 0.347466 Eh
Thermal correction to Gibbs Free Energy 0.270446 Eh
Sum of electronic and zero-point Energies -1411.019314 Eh
Sum of electronic and thermal Energies -1410.996652 Eh
Sum of electronic and thermal Enthalpies -1410.995708 Eh
Sum of electronic and thermal Free Energies -1411.072729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1865 6.5825 2.6784 7.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8128 -141.4098 -143.7794 -9.3526 -6.1547 -8.3722

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