GENERAL INFO

Title: 000292051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClF3N3O4S
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: -2121.72412611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1563 2.9066 -0.4584 3.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0118 -159.4925 -139.0076 12.7251 -16.2822 -7.7207

JOB |

Energies

Energy Value Units
SCF Done: -2121.72399491 Eh
Zero-point correction 0.210826 Eh
Thermal correction to Energy 0.233982 Eh
Thermal correction to Enthalpy 0.234926 Eh
Thermal correction to Gibbs Free Energy 0.155447 Eh
Sum of electronic and zero-point Energies -2121.513169 Eh
Sum of electronic and thermal Energies -2121.490013 Eh
Sum of electronic and thermal Enthalpies -2121.489069 Eh
Sum of electronic and thermal Free Energies -2121.568548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4143 -0.7276 1.9072 3.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0732 -182.8528 -162.6199 -4.6982 6.2073 -9.2643

Report data Creative Commons License
This HTML file Creative Commons License