GENERAL INFO

Title: 000216324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7F6NO3S
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: -1775.30173539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9830 4.4626 4.1669 7.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9873 -152.8743 -151.0513 -11.4199 2.1619 -8.1379

JOB |

Energies

Energy Value Units
SCF Done: -1775.30173771 Eh
Zero-point correction 0.180335 Eh
Thermal correction to Energy 0.204155 Eh
Thermal correction to Enthalpy 0.205099 Eh
Thermal correction to Gibbs Free Energy 0.123421 Eh
Sum of electronic and zero-point Energies -1775.121403 Eh
Sum of electronic and thermal Energies -1775.097583 Eh
Sum of electronic and thermal Enthalpies -1775.096638 Eh
Sum of electronic and thermal Free Energies -1775.178316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2476 -5.8752 -0.2401 7.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2240 -160.2330 -142.8399 8.2020 -9.5636 -0.9774

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