GENERAL INFO

Title: 000127812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 F 2 N 8 O 1 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: -1843.83415523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2978 1.1390 8.4509 8.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6313 -194.7822 -192.4608 -6.9072 -2.1321 -4.6857

JOB |

Energies

Energy Value Units
SCF Done: -1843.83402974 Eh
Zero-point correction 0.355436 Eh
Thermal correction to Energy 0.382206 Eh
Thermal correction to Enthalpy 0.383150 Eh
Thermal correction to Gibbs Free Energy 0.297358 Eh
Sum of electronic and zero-point Energies -1843.478594 Eh
Sum of electronic and thermal Energies -1843.451824 Eh
Sum of electronic and thermal Enthalpies -1843.450879 Eh
Sum of electronic and thermal Free Energies -1843.536672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0169 -6.9435 -5.3619 8.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0659 -200.0327 -189.3729 2.2439 -1.8482 1.9099

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