GENERAL INFO

Title: 000188107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 1 N 3 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: -1200.79249147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0461 0.2770 1.1292 6.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6248 -124.7757 -112.0209 12.1166 4.3221 4.7673

JOB |

Energies

Energy Value Units
SCF Done: -1200.79249613 Eh
Zero-point correction 0.227132 Eh
Thermal correction to Energy 0.242392 Eh
Thermal correction to Enthalpy 0.243337 Eh
Thermal correction to Gibbs Free Energy 0.183847 Eh
Sum of electronic and zero-point Energies -1200.565364 Eh
Sum of electronic and thermal Energies -1200.550104 Eh
Sum of electronic and thermal Enthalpies -1200.549159 Eh
Sum of electronic and thermal Free Energies -1200.608649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0598 0.1684 1.0753 6.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4547 -124.9965 -111.4052 13.1271 4.9414 4.2043

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