GENERAL INFO

Title: 000158320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 F 1 N 2 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: -1639.56638164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6207 -4.7059 -4.1656 7.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3391 -164.1007 -170.1109 19.1397 16.2597 -18.2507

JOB |

Energies

Energy Value Units
SCF Done: -1639.56631396 Eh
Zero-point correction 0.301336 Eh
Thermal correction to Energy 0.325883 Eh
Thermal correction to Enthalpy 0.326828 Eh
Thermal correction to Gibbs Free Energy 0.243473 Eh
Sum of electronic and zero-point Energies -1639.264978 Eh
Sum of electronic and thermal Energies -1639.240430 Eh
Sum of electronic and thermal Enthalpies -1639.239486 Eh
Sum of electronic and thermal Free Energies -1639.322841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9960 3.5644 5.5614 7.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7791 -156.0201 -171.5661 -15.6515 -18.2909 -12.3110

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