GENERAL INFO

Title: 000297089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21FN2O5S
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: -1642.19876736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1303 1.6036 -4.3962 5.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3063 -183.0125 -162.0945 12.1695 13.9592 -12.6945

JOB |

Energies

Energy Value Units
SCF Done: -1642.19877016 Eh
Zero-point correction 0.363010 Eh
Thermal correction to Energy 0.388700 Eh
Thermal correction to Enthalpy 0.389644 Eh
Thermal correction to Gibbs Free Energy 0.303766 Eh
Sum of electronic and zero-point Energies -1641.835760 Eh
Sum of electronic and thermal Energies -1641.810070 Eh
Sum of electronic and thermal Enthalpies -1641.809126 Eh
Sum of electronic and thermal Free Energies -1641.895004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0027 -1.7907 4.3842 5.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7713 -181.1437 -162.0030 -13.5083 -14.6344 -11.9240

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