GENERAL INFO

Title: 000209181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 1 N 1 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: -1089.26106221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7691 -3.7230 0.4101 3.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3187 -110.2116 -94.6468 -12.2838 4.3043 -1.9536

JOB |

Energies

Energy Value Units
SCF Done: -1089.26099917 Eh
Zero-point correction 0.183095 Eh
Thermal correction to Energy 0.197523 Eh
Thermal correction to Enthalpy 0.198467 Eh
Thermal correction to Gibbs Free Energy 0.138767 Eh
Sum of electronic and zero-point Energies -1089.077904 Eh
Sum of electronic and thermal Energies -1089.063477 Eh
Sum of electronic and thermal Enthalpies -1089.062532 Eh
Sum of electronic and thermal Free Energies -1089.122232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4044 -3.7837 0.3758 3.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7602 -113.0142 -94.6787 -9.0380 4.2174 -1.6758

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