GENERAL INFO

Title: 000051087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 F 3 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: -1595.56732509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0210 0.4032 -1.8204 7.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0111 -129.7530 -147.5066 -4.3245 -9.0662 -8.4239

JOB |

Energies

Energy Value Units
SCF Done: -1595.56729249 Eh
Zero-point correction 0.278010 Eh
Thermal correction to Energy 0.300218 Eh
Thermal correction to Enthalpy 0.301162 Eh
Thermal correction to Gibbs Free Energy 0.224927 Eh
Sum of electronic and zero-point Energies -1595.289282 Eh
Sum of electronic and thermal Energies -1595.267074 Eh
Sum of electronic and thermal Enthalpies -1595.266130 Eh
Sum of electronic and thermal Free Energies -1595.342365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7460 2.0507 1.7500 7.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4537 -129.6929 -149.7258 7.6267 -7.9407 7.4832

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