GENERAL INFO

Title: 000190529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114307
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: -1260.43999475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6954 6.1181 0.1080 6.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2227 -119.9257 -115.3135 12.4957 -1.0434 0.3340

JOB |

Energies

Energy Value Units
SCF Done: -1260.43997679 Eh
Zero-point correction 0.252365 Eh
Thermal correction to Energy 0.272129 Eh
Thermal correction to Enthalpy 0.273073 Eh
Thermal correction to Gibbs Free Energy 0.200270 Eh
Sum of electronic and zero-point Energies -1260.187612 Eh
Sum of electronic and thermal Energies -1260.167848 Eh
Sum of electronic and thermal Enthalpies -1260.166904 Eh
Sum of electronic and thermal Free Energies -1260.239707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8711 6.0658 -0.1491 6.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3020 -116.9127 -115.3334 -11.7062 -0.7807 -0.0716

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