GENERAL INFO

Title: 000279825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22FN3O6S
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: -1772.81500614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1532 3.7944 -3.3733 5.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8030 -174.4410 -163.2418 -1.8068 19.7570 1.5008

JOB |

Energies

Energy Value Units
SCF Done: -1772.81496110 Eh
Zero-point correction 0.382413 Eh
Thermal correction to Energy 0.411866 Eh
Thermal correction to Enthalpy 0.412811 Eh
Thermal correction to Gibbs Free Energy 0.313144 Eh
Sum of electronic and zero-point Energies -1772.432548 Eh
Sum of electronic and thermal Energies -1772.403095 Eh
Sum of electronic and thermal Enthalpies -1772.402151 Eh
Sum of electronic and thermal Free Energies -1772.501818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4144 -4.1084 -2.6822 5.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1431 -174.9717 -165.0383 -5.5644 -21.1784 -0.9305

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