GENERAL INFO

Title: 000124046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 F 2 N 3 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: -1683.34039295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8130 6.4497 -2.0190 8.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7540 -166.5991 -160.1027 -2.3406 -4.9959 -5.4898

JOB |

Energies

Energy Value Units
SCF Done: -1683.34038283 Eh
Zero-point correction 0.350259 Eh
Thermal correction to Energy 0.374857 Eh
Thermal correction to Enthalpy 0.375801 Eh
Thermal correction to Gibbs Free Energy 0.295022 Eh
Sum of electronic and zero-point Energies -1682.990124 Eh
Sum of electronic and thermal Energies -1682.965526 Eh
Sum of electronic and thermal Enthalpies -1682.964582 Eh
Sum of electronic and thermal Free Energies -1683.045361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8988 6.5103 -1.5124 8.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2541 -167.3443 -161.1666 -0.3538 -5.4549 -5.7640

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