GENERAL INFO

Title: 000004290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 F 1 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: -1372.94157159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4590 0.1736 2.1940 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7857 -135.6514 -132.1019 7.9389 -24.8353 6.5916

JOB |

Energies

Energy Value Units
SCF Done: -1372.94152897 Eh
Zero-point correction 0.246617 Eh
Thermal correction to Energy 0.267028 Eh
Thermal correction to Enthalpy 0.267972 Eh
Thermal correction to Gibbs Free Energy 0.192462 Eh
Sum of electronic and zero-point Energies -1372.694912 Eh
Sum of electronic and thermal Energies -1372.674501 Eh
Sum of electronic and thermal Enthalpies -1372.673557 Eh
Sum of electronic and thermal Free Energies -1372.749067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4531 -0.2590 -2.1955 4.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2657 -137.7205 -129.4724 -14.0460 -21.2420 -4.4351

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