GENERAL INFO

Title: 000157814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 2 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: -1275.12503312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1789 -4.7526 2.5519 6.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7466 -90.7317 -99.5391 7.2612 0.3505 -2.8140

JOB |

Energies

Energy Value Units
SCF Done: -1275.12503893 Eh
Zero-point correction 0.104347 Eh
Thermal correction to Energy 0.119974 Eh
Thermal correction to Enthalpy 0.120918 Eh
Thermal correction to Gibbs Free Energy 0.059214 Eh
Sum of electronic and zero-point Energies -1275.020692 Eh
Sum of electronic and thermal Energies -1275.005065 Eh
Sum of electronic and thermal Enthalpies -1275.004121 Eh
Sum of electronic and thermal Free Energies -1275.065825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9351 -3.5736 4.2218 6.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4602 -94.9395 -96.2917 6.5046 -1.8367 -4.8468

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