GENERAL INFO

Title: 000074521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 3 N 2 O 3 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: -1419.00732883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6219 -8.9339 1.0494 11.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2400 -127.5954 -118.8962 -17.6941 6.4829 0.9857

JOB |

Energies

Energy Value Units
SCF Done: -1419.00737002 Eh
Zero-point correction 0.208482 Eh
Thermal correction to Energy 0.227056 Eh
Thermal correction to Enthalpy 0.228000 Eh
Thermal correction to Gibbs Free Energy 0.159922 Eh
Sum of electronic and zero-point Energies -1418.798888 Eh
Sum of electronic and thermal Energies -1418.780314 Eh
Sum of electronic and thermal Enthalpies -1418.779370 Eh
Sum of electronic and thermal Free Energies -1418.847448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1718 -9.2937 0.5425 11.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8247 -122.9424 -118.5807 -18.8976 5.2477 -0.4766

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