GENERAL INFO

Title: 000214690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10FNO3S
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: -1126.19252419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1595 -3.9153 -2.6543 8.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6729 -90.7262 -99.6840 3.5930 13.0728 -2.1354

JOB |

Energies

Energy Value Units
SCF Done: -1126.19253291 Eh
Zero-point correction 0.179154 Eh
Thermal correction to Energy 0.194880 Eh
Thermal correction to Enthalpy 0.195825 Eh
Thermal correction to Gibbs Free Energy 0.132730 Eh
Sum of electronic and zero-point Energies -1126.013379 Eh
Sum of electronic and thermal Energies -1125.997653 Eh
Sum of electronic and thermal Enthalpies -1125.996708 Eh
Sum of electronic and thermal Free Energies -1126.059803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1478 3.5258 -3.1801 8.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6592 -90.2666 -100.0832 2.9297 -14.1378 0.9220

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