GENERAL INFO

Title: 000200770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 F 1 N 1 O 2 P 1 S 2
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: -1836.14184538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8897 -0.4157 0.6616 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7466 -120.3856 -140.0996 5.0755 -17.7328 7.6703

JOB |

Energies

Energy Value Units
SCF Done: -1836.14167283 Eh
Zero-point correction 0.327863 Eh
Thermal correction to Energy 0.352299 Eh
Thermal correction to Enthalpy 0.353243 Eh
Thermal correction to Gibbs Free Energy 0.267947 Eh
Sum of electronic and zero-point Energies -1835.813810 Eh
Sum of electronic and thermal Energies -1835.789374 Eh
Sum of electronic and thermal Enthalpies -1835.788430 Eh
Sum of electronic and thermal Free Energies -1835.873725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8545 0.2302 0.8740 2.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4183 -135.7333 -117.9937 -18.2859 -2.4862 -4.6442

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