GENERAL INFO

Title: 000026614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 1 N 1 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: -1396.19087001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9503 3.3366 3.0226 4.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4563 -134.6352 -135.5449 -4.2214 11.2644 -4.0997

JOB |

Energies

Energy Value Units
SCF Done: -1396.19083020 Eh
Zero-point correction 0.285064 Eh
Thermal correction to Energy 0.306366 Eh
Thermal correction to Enthalpy 0.307310 Eh
Thermal correction to Gibbs Free Energy 0.234355 Eh
Sum of electronic and zero-point Energies -1395.905766 Eh
Sum of electronic and thermal Energies -1395.884465 Eh
Sum of electronic and thermal Enthalpies -1395.883520 Eh
Sum of electronic and thermal Free Energies -1395.956475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2317 3.7810 2.8752 4.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2336 -132.8228 -135.3063 -4.1446 10.7723 -5.9999

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