GENERAL INFO

Title: 000107527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 17 N 1 O 3 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: -2875.60710985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3643 0.8652 -1.1718 5.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3055 -212.9322 -208.9260 6.1856 3.9339 0.0522

JOB |

Energies

Energy Value Units
SCF Done: -2875.60720238 Eh
Zero-point correction 0.263721 Eh
Thermal correction to Energy 0.302817 Eh
Thermal correction to Enthalpy 0.303761 Eh
Thermal correction to Gibbs Free Energy 0.188042 Eh
Sum of electronic and zero-point Energies -2875.343481 Eh
Sum of electronic and thermal Energies -2875.304386 Eh
Sum of electronic and thermal Enthalpies -2875.303442 Eh
Sum of electronic and thermal Free Energies -2875.419160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4261 0.4435 1.1292 5.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2038 -213.6644 -208.8529 -2.0571 3.7520 0.6533

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