GENERAL INFO

Title: 000267659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3F3N2OS
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: -1073.82445914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9224 -3.3940 0.0024 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9941 -78.4116 -76.5074 1.2602 0.0089 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1073.82447308 Eh
Zero-point correction 0.082609 Eh
Thermal correction to Energy 0.093689 Eh
Thermal correction to Enthalpy 0.094633 Eh
Thermal correction to Gibbs Free Energy 0.041984 Eh
Sum of electronic and zero-point Energies -1073.741864 Eh
Sum of electronic and thermal Energies -1073.730784 Eh
Sum of electronic and thermal Enthalpies -1073.729840 Eh
Sum of electronic and thermal Free Energies -1073.782489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1403 -3.1248 -0.0020 5.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9444 -79.2619 -76.5075 3.0611 0.0095 0.0060

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