GENERAL INFO

Title: 000162703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 F 1 N 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: -1281.46917463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 -1.7833 0.0001 2.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5306 -118.5242 -139.6380 -1.0671 -0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1281.46917451 Eh
Zero-point correction 0.229638 Eh
Thermal correction to Energy 0.245410 Eh
Thermal correction to Enthalpy 0.246354 Eh
Thermal correction to Gibbs Free Energy 0.186348 Eh
Sum of electronic and zero-point Energies -1281.239536 Eh
Sum of electronic and thermal Energies -1281.223764 Eh
Sum of electronic and thermal Enthalpies -1281.222820 Eh
Sum of electronic and thermal Free Energies -1281.282827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5739 -1.8247 0.0001 2.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0292 -119.0080 -139.6379 -0.9482 -0.0001 0.0003

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