GENERAL INFO

Title: 000176155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1545.60164244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8942 5.8994 -1.5811 6.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0894 -173.3109 -165.2878 -30.9757 16.3882 10.9636

JOB |

Energies

Energy Value Units
SCF Done: -1545.60161779 Eh
Zero-point correction 0.318288 Eh
Thermal correction to Energy 0.341902 Eh
Thermal correction to Enthalpy 0.342846 Eh
Thermal correction to Gibbs Free Energy 0.261879 Eh
Sum of electronic and zero-point Energies -1545.283330 Eh
Sum of electronic and thermal Energies -1545.259716 Eh
Sum of electronic and thermal Enthalpies -1545.258772 Eh
Sum of electronic and thermal Free Energies -1545.339738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7331 5.9114 1.7150 6.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1210 -172.7116 -163.1281 29.2530 14.0957 -8.6772

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