GENERAL INFO

Title: 000131396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 F 1 N 3 O 1 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: -1990.06679425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3471 1.9761 2.1109 4.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4981 -184.8584 -193.1231 -2.6531 -7.8404 -2.6643

JOB |

Energies

Energy Value Units
SCF Done: -1990.06681293 Eh
Zero-point correction 0.483690 Eh
Thermal correction to Energy 0.513404 Eh
Thermal correction to Enthalpy 0.514348 Eh
Thermal correction to Gibbs Free Energy 0.419291 Eh
Sum of electronic and zero-point Energies -1989.583123 Eh
Sum of electronic and thermal Energies -1989.553409 Eh
Sum of electronic and thermal Enthalpies -1989.552465 Eh
Sum of electronic and thermal Free Energies -1989.647522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3350 -1.2735 -2.6120 4.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1189 -184.2398 -194.2549 -1.3881 7.5837 0.3486

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