GENERAL INFO

Title: 000266157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18FNO6S2
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: -1868.35866635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6814 -1.9711 0.5485 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7158 -143.4393 -149.3531 -7.9724 -17.0479 4.9902

JOB |

Energies

Energy Value Units
SCF Done: -1868.35867631 Eh
Zero-point correction 0.295024 Eh
Thermal correction to Energy 0.320316 Eh
Thermal correction to Enthalpy 0.321260 Eh
Thermal correction to Gibbs Free Energy 0.237609 Eh
Sum of electronic and zero-point Energies -1868.063652 Eh
Sum of electronic and thermal Energies -1868.038360 Eh
Sum of electronic and thermal Enthalpies -1868.037416 Eh
Sum of electronic and thermal Free Energies -1868.121068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2129 -1.3086 -0.6347 2.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1944 -169.1476 -148.4319 -13.0958 -2.7386 16.8146

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