GENERAL INFO

Title: 000229170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10F3N3O2S
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: -1359.88817518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4551 -3.6658 -4.1985 7.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2217 -113.3463 -111.8458 -33.6840 -0.4560 -7.9741

JOB |

Energies

Energy Value Units
SCF Done: -1359.88814831 Eh
Zero-point correction 0.188492 Eh
Thermal correction to Energy 0.207686 Eh
Thermal correction to Enthalpy 0.208630 Eh
Thermal correction to Gibbs Free Energy 0.138141 Eh
Sum of electronic and zero-point Energies -1359.699657 Eh
Sum of electronic and thermal Energies -1359.680463 Eh
Sum of electronic and thermal Enthalpies -1359.679518 Eh
Sum of electronic and thermal Free Energies -1359.750007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5878 -3.7428 -3.9815 7.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4075 -114.5659 -110.6221 -33.7916 1.0516 -7.4154

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