GENERAL INFO

Title: 000178347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 F 6 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: -1820.13078142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1464 -3.5018 0.6601 5.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2683 -156.5234 -173.6730 -3.3903 0.4475 -6.1013

JOB |

Energies

Energy Value Units
SCF Done: -1820.13077866 Eh
Zero-point correction 0.279871 Eh
Thermal correction to Energy 0.305194 Eh
Thermal correction to Enthalpy 0.306138 Eh
Thermal correction to Gibbs Free Energy 0.218603 Eh
Sum of electronic and zero-point Energies -1819.850908 Eh
Sum of electronic and thermal Energies -1819.825584 Eh
Sum of electronic and thermal Enthalpies -1819.824640 Eh
Sum of electronic and thermal Free Energies -1819.912175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0053 3.6930 -0.4567 5.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7451 -157.8257 -174.0987 4.5743 -0.5112 -5.4200

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