GENERAL INFO

Title: 000210920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8F3NOS
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -984.073262735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4771 0.0322 -0.0557 4.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1151 -72.1238 -61.6836 -3.7957 -1.0074 3.7073

JOB |

Energies

Energy Value Units
SCF Done: -984.073269257 Eh
Zero-point correction 0.127112 Eh
Thermal correction to Energy 0.139646 Eh
Thermal correction to Enthalpy 0.140590 Eh
Thermal correction to Gibbs Free Energy 0.086391 Eh
Sum of electronic and zero-point Energies -983.946157 Eh
Sum of electronic and thermal Energies -983.933624 Eh
Sum of electronic and thermal Enthalpies -983.932679 Eh
Sum of electronic and thermal Free Energies -983.986878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4738 0.1032 0.1478 4.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8989 -72.1074 -61.9333 3.3006 0.7224 3.9162

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