GENERAL INFO

Title: 000067559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 1 N 1 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: -1165.17977922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 5.2982 1.8371 5.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3151 -123.3203 -97.8198 -8.6679 4.2639 -4.9071

JOB |

Energies

Energy Value Units
SCF Done: -1165.17977287 Eh
Zero-point correction 0.191979 Eh
Thermal correction to Energy 0.207567 Eh
Thermal correction to Enthalpy 0.208511 Eh
Thermal correction to Gibbs Free Energy 0.146924 Eh
Sum of electronic and zero-point Energies -1164.987794 Eh
Sum of electronic and thermal Energies -1164.972206 Eh
Sum of electronic and thermal Enthalpies -1164.971262 Eh
Sum of electronic and thermal Free Energies -1165.032849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1655 -5.2746 -1.8962 5.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7563 -120.9522 -97.9645 9.4445 -4.0028 -4.8638

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