GENERAL INFO

Title: 000179326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 F 1 N 2 O 5 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: -1601.72962008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9016 -1.5036 0.5502 6.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4772 -154.9879 -148.4769 2.3279 19.2635 13.0948

JOB |

Energies

Energy Value Units
SCF Done: -1601.72958376 Eh
Zero-point correction 0.309403 Eh
Thermal correction to Energy 0.333711 Eh
Thermal correction to Enthalpy 0.334656 Eh
Thermal correction to Gibbs Free Energy 0.254217 Eh
Sum of electronic and zero-point Energies -1601.420181 Eh
Sum of electronic and thermal Energies -1601.395872 Eh
Sum of electronic and thermal Enthalpies -1601.394928 Eh
Sum of electronic and thermal Free Energies -1601.475367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9235 1.1209 -1.0281 6.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4110 -143.5122 -159.8583 -9.7252 -17.1991 11.1211

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