GENERAL INFO

Title: 000270835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FN2O4S
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: -1448.09327001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1781 -2.2127 1.2566 10.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4517 -138.5308 -136.7561 -29.6992 -13.4413 -5.2903

JOB |

Energies

Energy Value Units
SCF Done: -1448.09322312 Eh
Zero-point correction 0.251490 Eh
Thermal correction to Energy 0.272603 Eh
Thermal correction to Enthalpy 0.273547 Eh
Thermal correction to Gibbs Free Energy 0.198435 Eh
Sum of electronic and zero-point Energies -1447.841733 Eh
Sum of electronic and thermal Energies -1447.820620 Eh
Sum of electronic and thermal Enthalpies -1447.819676 Eh
Sum of electronic and thermal Free Energies -1447.894788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3516 -0.8343 1.4932 10.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5200 -132.3192 -131.2620 -27.9834 -4.6778 4.1456

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