GENERAL INFO

Title: 000285500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FOS
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: -1113.36696254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0301 -0.5084 1.1795 4.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4564 -102.7638 -101.7178 -4.4436 -3.7359 0.9841

JOB |

Energies

Energy Value Units
SCF Done: -1113.36698005 Eh
Zero-point correction 0.228834 Eh
Thermal correction to Energy 0.244372 Eh
Thermal correction to Enthalpy 0.245316 Eh
Thermal correction to Gibbs Free Energy 0.184793 Eh
Sum of electronic and zero-point Energies -1113.138146 Eh
Sum of electronic and thermal Energies -1113.122608 Eh
Sum of electronic and thermal Enthalpies -1113.121664 Eh
Sum of electronic and thermal Free Energies -1113.182187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9529 0.9200 -1.1944 4.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4260 -103.5491 -101.4772 4.6953 3.9902 0.4438

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