GENERAL INFO

Title: 000266512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17FN2O8S2
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: -2072.65978514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0880 -0.0135 0.6916 10.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0871 -172.2341 -164.4590 0.6394 -3.8299 13.9740

JOB |

Energies

Energy Value Units
SCF Done: -2072.65972910 Eh
Zero-point correction 0.296892 Eh
Thermal correction to Energy 0.324598 Eh
Thermal correction to Enthalpy 0.325543 Eh
Thermal correction to Gibbs Free Energy 0.236134 Eh
Sum of electronic and zero-point Energies -2072.362837 Eh
Sum of electronic and thermal Energies -2072.335131 Eh
Sum of electronic and thermal Enthalpies -2072.334187 Eh
Sum of electronic and thermal Free Energies -2072.423595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0671 -0.7788 -0.5296 10.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6717 -180.5195 -156.3647 -3.7110 -2.6901 -8.3594

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