GENERAL INFO

Title: 000180786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 F 17 N 2 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: -3007.03504543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2792 5.7746 -2.0884 7.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1422 -235.1219 -229.0709 -23.6530 13.7650 -4.1716

JOB |

Energies

Energy Value Units
SCF Done: -3007.03505138 Eh
Zero-point correction 0.294942 Eh
Thermal correction to Energy 0.333825 Eh
Thermal correction to Enthalpy 0.334769 Eh
Thermal correction to Gibbs Free Energy 0.221833 Eh
Sum of electronic and zero-point Energies -3006.740109 Eh
Sum of electronic and thermal Energies -3006.701227 Eh
Sum of electronic and thermal Enthalpies -3006.700283 Eh
Sum of electronic and thermal Free Energies -3006.813218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6749 -5.4130 2.2064 7.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6670 -236.9716 -229.8584 22.0192 -13.9671 -2.3205

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