GENERAL INFO

Title: 000072299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 1 N 6 O 6 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: -1664.88176351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5631 -1.5597 -1.6514 2.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4464 -150.6002 -150.1100 -29.7610 -3.3513 1.9130

JOB |

Energies

Energy Value Units
SCF Done: -1664.88178516 Eh
Zero-point correction 0.258136 Eh
Thermal correction to Energy 0.280720 Eh
Thermal correction to Enthalpy 0.281665 Eh
Thermal correction to Gibbs Free Energy 0.205554 Eh
Sum of electronic and zero-point Energies -1664.623649 Eh
Sum of electronic and thermal Energies -1664.601065 Eh
Sum of electronic and thermal Enthalpies -1664.600121 Eh
Sum of electronic and thermal Free Energies -1664.676231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5226 1.4260 -1.8030 2.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2134 -151.5351 -150.0034 -28.6296 5.3027 -1.4886

Report data Creative Commons License
This HTML file Creative Commons License