GENERAL INFO

Title: 000178526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 1 N 1 O 2 S 2
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: -1489.44325524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4872 -3.4305 -3.3538 5.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9111 -121.5860 -116.0277 -4.3848 -9.6573 -6.1214

JOB |

Energies

Energy Value Units
SCF Done: -1489.44325221 Eh
Zero-point correction 0.224746 Eh
Thermal correction to Energy 0.243291 Eh
Thermal correction to Enthalpy 0.244236 Eh
Thermal correction to Gibbs Free Energy 0.174560 Eh
Sum of electronic and zero-point Energies -1489.218506 Eh
Sum of electronic and thermal Energies -1489.199961 Eh
Sum of electronic and thermal Enthalpies -1489.199017 Eh
Sum of electronic and thermal Free Energies -1489.268692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3649 4.6885 -1.1759 5.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7125 -119.4399 -114.9501 9.6315 1.9512 5.6687

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