GENERAL INFO

Title: 000296590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17FN2O3S2
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: -1735.43683047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9322 -2.6403 -2.8542 4.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3355 -137.8158 -133.7624 13.6132 1.1417 -4.3535

JOB |

Energies

Energy Value Units
SCF Done: -1735.43686950 Eh
Zero-point correction 0.286994 Eh
Thermal correction to Energy 0.310556 Eh
Thermal correction to Enthalpy 0.311500 Eh
Thermal correction to Gibbs Free Energy 0.229480 Eh
Sum of electronic and zero-point Energies -1735.149875 Eh
Sum of electronic and thermal Energies -1735.126314 Eh
Sum of electronic and thermal Enthalpies -1735.125370 Eh
Sum of electronic and thermal Free Energies -1735.207390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4562 -1.6326 3.0179 4.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6859 -143.1059 -132.7287 -16.9146 -0.0321 2.8443

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