GENERAL INFO

Title: 000266341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F3NOS
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: -1174.38114519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0349 1.5191 -0.3226 4.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5753 -89.2390 -96.5802 -13.7409 4.5528 -2.7926

JOB |

Energies

Energy Value Units
SCF Done: -1174.38112697 Eh
Zero-point correction 0.156547 Eh
Thermal correction to Energy 0.171226 Eh
Thermal correction to Enthalpy 0.172170 Eh
Thermal correction to Gibbs Free Energy 0.112286 Eh
Sum of electronic and zero-point Energies -1174.224580 Eh
Sum of electronic and thermal Energies -1174.209901 Eh
Sum of electronic and thermal Enthalpies -1174.208957 Eh
Sum of electronic and thermal Free Energies -1174.268841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0285 1.5687 -0.0068 4.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2348 -88.5155 -97.5358 14.9434 -0.0196 0.0326

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