GENERAL INFO

Title: 000296595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7FN2O3S
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: -1217.29263767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7193 -1.2677 -2.3601 5.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5050 -111.0155 -106.1283 8.9132 -14.0048 -3.4115

JOB |

Energies

Energy Value Units
SCF Done: -1217.29267299 Eh
Zero-point correction 0.159931 Eh
Thermal correction to Energy 0.174591 Eh
Thermal correction to Enthalpy 0.175535 Eh
Thermal correction to Gibbs Free Energy 0.116304 Eh
Sum of electronic and zero-point Energies -1217.132742 Eh
Sum of electronic and thermal Energies -1217.118082 Eh
Sum of electronic and thermal Enthalpies -1217.117138 Eh
Sum of electronic and thermal Free Energies -1217.176369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6546 2.1734 1.7488 5.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5737 -109.9576 -102.9701 -6.3356 15.4339 -4.3561

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