GENERAL INFO

Title: 000251421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14F5N3O3S
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: -1636.97792677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0567 -1.9417 0.2321 2.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6648 -127.3586 -132.3485 -26.5372 0.2973 4.6792

JOB |

Energies

Energy Value Units
SCF Done: -1636.97787052 Eh
Zero-point correction 0.246444 Eh
Thermal correction to Energy 0.269150 Eh
Thermal correction to Enthalpy 0.270094 Eh
Thermal correction to Gibbs Free Energy 0.190976 Eh
Sum of electronic and zero-point Energies -1636.731427 Eh
Sum of electronic and thermal Energies -1636.708721 Eh
Sum of electronic and thermal Enthalpies -1636.707777 Eh
Sum of electronic and thermal Free Energies -1636.786895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0339 1.9047 0.4964 2.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5007 -127.5625 -133.2284 -26.8831 -4.5529 -1.3529

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