GENERAL INFO

Title: 000125568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 N 1 O 5 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: -1467.91927391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5779 -2.3303 -3.1777 5.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2986 -146.6100 -127.1522 -12.5891 -3.9775 -5.1770

JOB |

Energies

Energy Value Units
SCF Done: -1467.91927365 Eh
Zero-point correction 0.233371 Eh
Thermal correction to Energy 0.255512 Eh
Thermal correction to Enthalpy 0.256456 Eh
Thermal correction to Gibbs Free Energy 0.180116 Eh
Sum of electronic and zero-point Energies -1467.685903 Eh
Sum of electronic and thermal Energies -1467.663762 Eh
Sum of electronic and thermal Enthalpies -1467.662818 Eh
Sum of electronic and thermal Free Energies -1467.739158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7940 -3.6826 -0.6119 5.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1216 -139.4480 -131.8434 -9.7038 6.6446 9.1647

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