GENERAL INFO

Title: 000284574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClFNO4S
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: -1812.92998681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2992 2.0203 1.9967 9.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3495 -130.2691 -140.1943 -0.3587 -3.5009 6.1205

JOB |

Energies

Energy Value Units
SCF Done: -1812.93000487 Eh
Zero-point correction 0.197635 Eh
Thermal correction to Energy 0.217204 Eh
Thermal correction to Enthalpy 0.218149 Eh
Thermal correction to Gibbs Free Energy 0.146480 Eh
Sum of electronic and zero-point Energies -1812.732370 Eh
Sum of electronic and thermal Energies -1812.712800 Eh
Sum of electronic and thermal Enthalpies -1812.711856 Eh
Sum of electronic and thermal Free Energies -1812.783525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2609 2.9147 -0.5308 9.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9545 -127.9526 -142.9162 1.5390 -1.9721 1.2350

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