GENERAL INFO

Title: 000276211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6FNO4S
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: -1122.73567924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1461 -0.8415 0.5114 1.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4865 -82.1601 -91.0552 -3.1273 -0.1444 0.8699

JOB |

Energies

Energy Value Units
SCF Done: -1122.73568626 Eh
Zero-point correction 0.125974 Eh
Thermal correction to Energy 0.139715 Eh
Thermal correction to Enthalpy 0.140659 Eh
Thermal correction to Gibbs Free Energy 0.084634 Eh
Sum of electronic and zero-point Energies -1122.609712 Eh
Sum of electronic and thermal Energies -1122.595971 Eh
Sum of electronic and thermal Enthalpies -1122.595027 Eh
Sum of electronic and thermal Free Energies -1122.651052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1453 0.8102 -0.5615 1.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8534 -82.0459 -91.1159 2.5016 -0.3030 0.5492

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