GENERAL INFO

Title: 000040896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1458.28244321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1721 8.5071 -1.3283 10.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9332 -128.6982 -127.7552 5.4346 9.9926 6.1744

JOB |

Energies

Energy Value Units
SCF Done: -1458.28237167 Eh
Zero-point correction 0.230389 Eh
Thermal correction to Energy 0.253229 Eh
Thermal correction to Enthalpy 0.254173 Eh
Thermal correction to Gibbs Free Energy 0.173980 Eh
Sum of electronic and zero-point Energies -1458.051982 Eh
Sum of electronic and thermal Energies -1458.029143 Eh
Sum of electronic and thermal Enthalpies -1458.028199 Eh
Sum of electronic and thermal Free Energies -1458.108392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6198 7.9689 2.2151 10.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6559 -125.1923 -127.6712 -4.3683 10.5349 -7.3813

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