GENERAL INFO

Title: 000145158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1012.91104022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6628 2.1084 0.2312 4.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3161 -91.0566 -83.9257 6.0437 5.6145 -2.4438

JOB |

Energies

Energy Value Units
SCF Done: -1012.91101352 Eh
Zero-point correction 0.165898 Eh
Thermal correction to Energy 0.180504 Eh
Thermal correction to Enthalpy 0.181448 Eh
Thermal correction to Gibbs Free Energy 0.122249 Eh
Sum of electronic and zero-point Energies -1012.745116 Eh
Sum of electronic and thermal Energies -1012.730509 Eh
Sum of electronic and thermal Enthalpies -1012.729565 Eh
Sum of electronic and thermal Free Energies -1012.788764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5445 -1.8144 -1.4348 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8121 -88.8538 -88.3614 -4.6474 -3.9143 -5.0663

Report data Creative Commons License
This HTML file Creative Commons License