GENERAL INFO

Title: 000296306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClF2NO4S
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: -1681.23746377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1292 3.1422 -3.1084 4.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6667 -109.7145 -111.3085 13.2178 6.3835 -1.2667

JOB |

Energies

Energy Value Units
SCF Done: -1681.23737832 Eh
Zero-point correction 0.107471 Eh
Thermal correction to Energy 0.123511 Eh
Thermal correction to Enthalpy 0.124455 Eh
Thermal correction to Gibbs Free Energy 0.058494 Eh
Sum of electronic and zero-point Energies -1681.129907 Eh
Sum of electronic and thermal Energies -1681.113867 Eh
Sum of electronic and thermal Enthalpies -1681.112923 Eh
Sum of electronic and thermal Free Energies -1681.178884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2413 -3.7231 2.3254 4.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2333 -109.6557 -111.8687 -11.2743 -9.3411 -0.0375

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