GENERAL INFO

Title: 000069561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 3 N 3 O 4 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: -1830.71712865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 4.1473 5.6849 7.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2888 -121.7083 -127.7352 9.3466 4.5887 -14.1912

JOB |

Energies

Energy Value Units
SCF Done: -1830.71711934 Eh
Zero-point correction 0.164119 Eh
Thermal correction to Energy 0.184708 Eh
Thermal correction to Enthalpy 0.185652 Eh
Thermal correction to Gibbs Free Energy 0.115270 Eh
Sum of electronic and zero-point Energies -1830.553001 Eh
Sum of electronic and thermal Energies -1830.532412 Eh
Sum of electronic and thermal Enthalpies -1830.531468 Eh
Sum of electronic and thermal Free Energies -1830.601849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6729 4.0466 5.7263 7.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1918 -121.0850 -128.3157 9.8786 3.4282 -13.5498

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