GENERAL INFO

Title: 000281131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8FNO2S
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: -973.735082898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1392 0.9668 0.1625 8.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0852 -69.8753 -85.2110 9.3325 0.1055 -0.8292

JOB |

Energies

Energy Value Units
SCF Done: -973.735085969 Eh
Zero-point correction 0.141068 Eh
Thermal correction to Energy 0.153854 Eh
Thermal correction to Enthalpy 0.154798 Eh
Thermal correction to Gibbs Free Energy 0.101721 Eh
Sum of electronic and zero-point Energies -973.594018 Eh
Sum of electronic and thermal Energies -973.581232 Eh
Sum of electronic and thermal Enthalpies -973.580288 Eh
Sum of electronic and thermal Free Energies -973.633365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1344 0.9585 -0.3437 8.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1040 -69.6739 -85.2739 -8.4164 0.2846 0.3509

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