GENERAL INFO

Title: 000094598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 F 3 N 1 O 4 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: -2088.62846164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1846 1.4217 1.6937 2.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6956 -143.3903 -164.6412 3.4214 -2.5606 1.1738

JOB |

Energies

Energy Value Units
SCF Done: -2088.62848991 Eh
Zero-point correction 0.213604 Eh
Thermal correction to Energy 0.237469 Eh
Thermal correction to Enthalpy 0.238413 Eh
Thermal correction to Gibbs Free Energy 0.154488 Eh
Sum of electronic and zero-point Energies -2088.414886 Eh
Sum of electronic and thermal Energies -2088.391021 Eh
Sum of electronic and thermal Enthalpies -2088.390077 Eh
Sum of electronic and thermal Free Energies -2088.474002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2155 -1.0615 -1.9367 2.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2307 -146.3714 -163.2753 -8.3829 3.2062 5.2233

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