GENERAL INFO

Title: 000197975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 3 N 2 O 2 S 1
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: -1303.45323936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0929 0.9958 4.2298 4.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7305 -103.1385 -105.9660 8.6401 -21.3327 1.9934

JOB |

Energies

Energy Value Units
SCF Done: -1303.45324237 Eh
Zero-point correction 0.153037 Eh
Thermal correction to Energy 0.168060 Eh
Thermal correction to Enthalpy 0.169004 Eh
Thermal correction to Gibbs Free Energy 0.110184 Eh
Sum of electronic and zero-point Energies -1303.300206 Eh
Sum of electronic and thermal Energies -1303.285182 Eh
Sum of electronic and thermal Enthalpies -1303.284238 Eh
Sum of electronic and thermal Free Energies -1303.343059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1561 -0.8580 4.2580 4.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5760 -103.1492 -106.3763 9.0326 20.5109 -1.4594

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