GENERAL INFO

Title: 000101650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 F 15 O 3 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: -2424.56487175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2100 -0.9250 -2.3040 2.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7576 -168.9999 -160.8831 -4.8435 -11.8639 0.6497

JOB |

Energies

Energy Value Units
SCF Done: -2424.56493455 Eh
Zero-point correction 0.103668 Eh
Thermal correction to Energy 0.131075 Eh
Thermal correction to Enthalpy 0.132019 Eh
Thermal correction to Gibbs Free Energy 0.045258 Eh
Sum of electronic and zero-point Energies -2424.461266 Eh
Sum of electronic and thermal Energies -2424.433860 Eh
Sum of electronic and thermal Enthalpies -2424.432916 Eh
Sum of electronic and thermal Free Energies -2424.519677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1765 1.1695 2.1926 2.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1542 -168.1806 -161.2142 6.2502 10.9922 1.9966

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