GENERAL INFO

Title: 000178208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 3 N 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: -1191.36349552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3636 4.0801 0.0048 5.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6385 -88.8701 -104.7461 5.5930 0.0074 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1191.36348841 Eh
Zero-point correction 0.153227 Eh
Thermal correction to Energy 0.167083 Eh
Thermal correction to Enthalpy 0.168028 Eh
Thermal correction to Gibbs Free Energy 0.110554 Eh
Sum of electronic and zero-point Energies -1191.210262 Eh
Sum of electronic and thermal Energies -1191.196405 Eh
Sum of electronic and thermal Enthalpies -1191.195461 Eh
Sum of electronic and thermal Free Energies -1191.252935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2933 4.1368 -0.0005 5.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9128 -90.2439 -104.7459 -5.1613 0.0048 0.0041

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