GENERAL INFO

Title: 000038300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 1 N 1 O 3 P 1 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: -1469.28011671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7815 1.8645 0.7595 6.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5402 -91.5520 -117.5179 -7.9547 -0.8413 -0.1663

JOB |

Energies

Energy Value Units
SCF Done: -1469.28010094 Eh
Zero-point correction 0.213689 Eh
Thermal correction to Energy 0.232272 Eh
Thermal correction to Enthalpy 0.233216 Eh
Thermal correction to Gibbs Free Energy 0.162425 Eh
Sum of electronic and zero-point Energies -1469.066412 Eh
Sum of electronic and thermal Energies -1469.047829 Eh
Sum of electronic and thermal Enthalpies -1469.046885 Eh
Sum of electronic and thermal Free Energies -1469.117676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6476 2.2521 -0.7119 6.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5022 -92.7731 -117.2743 10.2371 0.1383 0.9413

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