GENERAL INFO

Title: 000009819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 1 N 1 O 3 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: -1046.46940941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5152 -4.5202 -0.9323 5.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1342 -76.7517 -85.6945 -2.6550 0.2899 0.5042

JOB |

Energies

Energy Value Units
SCF Done: -1046.46941660 Eh
Zero-point correction 0.100020 Eh
Thermal correction to Energy 0.111640 Eh
Thermal correction to Enthalpy 0.112585 Eh
Thermal correction to Gibbs Free Energy 0.060845 Eh
Sum of electronic and zero-point Energies -1046.369396 Eh
Sum of electronic and thermal Energies -1046.357776 Eh
Sum of electronic and thermal Enthalpies -1046.356832 Eh
Sum of electronic and thermal Free Energies -1046.408572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3288 4.7208 -0.5389 5.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1757 -75.5355 -85.7046 -3.3114 -0.7036 0.2009

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