GENERAL INFO

Title: 000228804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10FNO2S
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: -1051.19144547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6783 -0.4161 0.3655 3.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0093 -89.3574 -86.8895 8.4323 6.6616 -0.1601

JOB |

Energies

Energy Value Units
SCF Done: -1051.19143200 Eh
Zero-point correction 0.177055 Eh
Thermal correction to Energy 0.191263 Eh
Thermal correction to Enthalpy 0.192208 Eh
Thermal correction to Gibbs Free Energy 0.134288 Eh
Sum of electronic and zero-point Energies -1051.014377 Eh
Sum of electronic and thermal Energies -1051.000169 Eh
Sum of electronic and thermal Enthalpies -1050.999224 Eh
Sum of electronic and thermal Free Energies -1051.057144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6758 -0.2800 0.4976 3.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1058 -86.2823 -88.2574 11.2180 -2.2057 1.1749

Report data Creative Commons License
This HTML file Creative Commons License