GENERAL INFO

Title: 000291476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18FNO4S
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: -1510.55720833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1516 0.0323 2.5904 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7128 -123.0991 -155.7128 6.2319 16.7037 -0.2100

JOB |

Energies

Energy Value Units
SCF Done: -1510.55724872 Eh
Zero-point correction 0.314166 Eh
Thermal correction to Energy 0.339531 Eh
Thermal correction to Enthalpy 0.340475 Eh
Thermal correction to Gibbs Free Energy 0.255489 Eh
Sum of electronic and zero-point Energies -1510.243083 Eh
Sum of electronic and thermal Energies -1510.217718 Eh
Sum of electronic and thermal Enthalpies -1510.216774 Eh
Sum of electronic and thermal Free Energies -1510.301760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0464 -0.6445 -2.5544 2.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3331 -133.4800 -154.2506 -12.5600 -14.6097 -8.3938

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