GENERAL INFO

Title: 000180817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 4 N 1 S 1
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: -1238.82907303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0428 1.6461 -0.1396 6.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6670 -90.1326 -106.1813 9.6115 -8.8244 -2.0415

JOB |

Energies

Energy Value Units
SCF Done: -1238.82906716 Eh
Zero-point correction 0.193537 Eh
Thermal correction to Energy 0.210613 Eh
Thermal correction to Enthalpy 0.211557 Eh
Thermal correction to Gibbs Free Energy 0.147614 Eh
Sum of electronic and zero-point Energies -1238.635531 Eh
Sum of electronic and thermal Energies -1238.618454 Eh
Sum of electronic and thermal Enthalpies -1238.617510 Eh
Sum of electronic and thermal Free Energies -1238.681453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0612 1.5582 -0.2794 6.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0871 -89.9034 -106.6822 9.6587 -8.5454 -1.6702

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