GENERAL INFO

Title: 000069760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 3 N 2 O 2 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: -1303.43817180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9519 6.6370 0.0026 6.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8321 -93.7013 -114.4155 -27.1587 -0.0193 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1303.43813484 Eh
Zero-point correction 0.152673 Eh
Thermal correction to Energy 0.166999 Eh
Thermal correction to Enthalpy 0.167943 Eh
Thermal correction to Gibbs Free Energy 0.111500 Eh
Sum of electronic and zero-point Energies -1303.285462 Eh
Sum of electronic and thermal Energies -1303.271136 Eh
Sum of electronic and thermal Enthalpies -1303.270192 Eh
Sum of electronic and thermal Free Energies -1303.326635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3534 6.5053 -0.0003 6.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4026 -89.7969 -114.4155 -23.6786 -0.0021 -0.0004

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