GENERAL INFO

Title: 000039853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 1 N 1 O 4 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: -1353.55578347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2527 4.6715 -1.5574 4.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2414 -138.1395 -111.0925 -7.0284 0.9084 9.5205

JOB |

Energies

Energy Value Units
SCF Done: -1353.55573571 Eh
Zero-point correction 0.206218 Eh
Thermal correction to Energy 0.224318 Eh
Thermal correction to Enthalpy 0.225263 Eh
Thermal correction to Gibbs Free Energy 0.157526 Eh
Sum of electronic and zero-point Energies -1353.349518 Eh
Sum of electronic and thermal Energies -1353.331417 Eh
Sum of electronic and thermal Enthalpies -1353.330473 Eh
Sum of electronic and thermal Free Energies -1353.398210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7533 3.7667 -3.0919 4.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2189 -124.4972 -126.5074 0.6433 -4.9578 15.8618

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