GENERAL INFO

Title: 000133683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 3 N 4 O 3 S 2
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: -1732.45582019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7471 -4.4149 2.6810 6.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3232 -112.2224 -107.3532 1.3157 -18.0549 3.1909

JOB |

Energies

Energy Value Units
SCF Done: -1732.45577117 Eh
Zero-point correction 0.119490 Eh
Thermal correction to Energy 0.138179 Eh
Thermal correction to Enthalpy 0.139123 Eh
Thermal correction to Gibbs Free Energy 0.069640 Eh
Sum of electronic and zero-point Energies -1732.336281 Eh
Sum of electronic and thermal Energies -1732.317592 Eh
Sum of electronic and thermal Enthalpies -1732.316648 Eh
Sum of electronic and thermal Free Energies -1732.386131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5545 4.2258 3.1984 6.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9875 -110.9548 -110.2229 -4.0241 18.3154 -1.8969

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