GENERAL INFO

Title: 000182837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 3 N 2 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: -1456.97609794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3522 -7.0343 -1.3452 8.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1897 -153.6593 -126.3996 13.7660 5.2014 -4.2769

JOB |

Energies

Energy Value Units
SCF Done: -1456.97607130 Eh
Zero-point correction 0.196591 Eh
Thermal correction to Energy 0.215336 Eh
Thermal correction to Enthalpy 0.216280 Eh
Thermal correction to Gibbs Free Energy 0.145537 Eh
Sum of electronic and zero-point Energies -1456.779480 Eh
Sum of electronic and thermal Energies -1456.760736 Eh
Sum of electronic and thermal Enthalpies -1456.759791 Eh
Sum of electronic and thermal Free Energies -1456.830534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2992 7.7800 0.9611 8.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5028 -147.7370 -126.8743 -18.9801 -5.7881 -3.9234

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