GENERAL INFO

Title: 000070221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 F 1 N 2 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: -1186.19351034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0083 -3.5041 3.1791 4.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6923 -90.8034 -86.1008 0.0613 0.0148 -2.7140

JOB |

Energies

Energy Value Units
SCF Done: -1186.19331380 Eh
Zero-point correction 0.222448 Eh
Thermal correction to Energy 0.236840 Eh
Thermal correction to Enthalpy 0.237784 Eh
Thermal correction to Gibbs Free Energy 0.180643 Eh
Sum of electronic and zero-point Energies -1185.970866 Eh
Sum of electronic and thermal Energies -1185.956474 Eh
Sum of electronic and thermal Enthalpies -1185.955529 Eh
Sum of electronic and thermal Free Energies -1186.012671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.5052 1.4439 4.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6909 -86.1467 -88.9980 -0.0070 0.0009 3.7727

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