GENERAL INFO

Title: 000286764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6F3N5S
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: -1240.69293216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4293 -0.9981 1.2334 4.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7499 -90.8132 -100.9874 5.1067 2.3286 1.0116

JOB |

Energies

Energy Value Units
SCF Done: -1240.69293138 Eh
Zero-point correction 0.141467 Eh
Thermal correction to Energy 0.155669 Eh
Thermal correction to Enthalpy 0.156613 Eh
Thermal correction to Gibbs Free Energy 0.099559 Eh
Sum of electronic and zero-point Energies -1240.551465 Eh
Sum of electronic and thermal Energies -1240.537263 Eh
Sum of electronic and thermal Enthalpies -1240.536319 Eh
Sum of electronic and thermal Free Energies -1240.593373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4416 1.0599 1.1335 4.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0165 -90.6282 -100.7784 5.6661 -2.5183 -1.3648

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