GENERAL INFO

Title: 000007082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 3 N 1 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: -1251.46613897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2247 -0.5636 -0.0001 4.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4542 -97.3853 -117.5528 -9.2833 0.0207 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -1251.46609695 Eh
Zero-point correction 0.177714 Eh
Thermal correction to Energy 0.191573 Eh
Thermal correction to Enthalpy 0.192517 Eh
Thermal correction to Gibbs Free Energy 0.135036 Eh
Sum of electronic and zero-point Energies -1251.288383 Eh
Sum of electronic and thermal Energies -1251.274524 Eh
Sum of electronic and thermal Enthalpies -1251.273580 Eh
Sum of electronic and thermal Free Energies -1251.331061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2002 -0.7238 0.0004 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6182 -96.5821 -117.5522 -8.9437 0.0201 0.0282

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