GENERAL INFO

Title: 000130712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 2 N 5 O 3 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: -1522.72600952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7026 0.4889 -2.1666 3.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4692 -141.4310 -134.7169 -15.4494 -2.5041 -9.3465

JOB |

Energies

Energy Value Units
SCF Done: -1522.72594684 Eh
Zero-point correction 0.249817 Eh
Thermal correction to Energy 0.270501 Eh
Thermal correction to Enthalpy 0.271445 Eh
Thermal correction to Gibbs Free Energy 0.197408 Eh
Sum of electronic and zero-point Energies -1522.476130 Eh
Sum of electronic and thermal Energies -1522.455446 Eh
Sum of electronic and thermal Enthalpies -1522.454501 Eh
Sum of electronic and thermal Free Energies -1522.528539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5399 0.6441 -2.3176 3.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6154 -147.6908 -128.6856 -14.7890 -5.9162 0.5000

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