GENERAL INFO

Title: 000040240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 F 3 N 6 O 4 S 3
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: -2624.33998545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3188 1.7183 2.1208 3.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8250 -182.8425 -203.1537 -4.2485 -24.3960 -5.1283

JOB |

Energies

Energy Value Units
SCF Done: -2624.33993476 Eh
Zero-point correction 0.272965 Eh
Thermal correction to Energy 0.302436 Eh
Thermal correction to Enthalpy 0.303380 Eh
Thermal correction to Gibbs Free Energy 0.206177 Eh
Sum of electronic and zero-point Energies -2624.066970 Eh
Sum of electronic and thermal Energies -2624.037499 Eh
Sum of electronic and thermal Enthalpies -2624.036554 Eh
Sum of electronic and thermal Free Energies -2624.133758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5902 -2.1362 1.2462 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2826 -192.5095 -195.3736 -14.3036 19.7538 12.8273

Report data Creative Commons License
This HTML file Creative Commons License