GENERAL INFO

Title: 000190531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 F 2 N 5 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: -1260.42820128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6248 -6.2454 -1.1906 6.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8905 -118.8631 -117.4311 11.6173 0.4277 -1.2523

JOB |

Energies

Energy Value Units
SCF Done: -1260.42815938 Eh
Zero-point correction 0.252982 Eh
Thermal correction to Energy 0.271384 Eh
Thermal correction to Enthalpy 0.272328 Eh
Thermal correction to Gibbs Free Energy 0.203474 Eh
Sum of electronic and zero-point Energies -1260.175177 Eh
Sum of electronic and thermal Energies -1260.156776 Eh
Sum of electronic and thermal Enthalpies -1260.155831 Eh
Sum of electronic and thermal Free Energies -1260.224686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3271 6.1360 0.0213 6.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6333 -113.5105 -117.1498 -11.9821 0.5485 -0.4661

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