GENERAL INFO

Title: 000162701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101235
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: -1281.46926948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2500 -3.6464 -0.0001 3.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9590 -121.9934 -139.6360 12.5454 0.0009 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1281.46927725 Eh
Zero-point correction 0.229614 Eh
Thermal correction to Energy 0.245375 Eh
Thermal correction to Enthalpy 0.246319 Eh
Thermal correction to Gibbs Free Energy 0.186356 Eh
Sum of electronic and zero-point Energies -1281.239663 Eh
Sum of electronic and thermal Energies -1281.223902 Eh
Sum of electronic and thermal Enthalpies -1281.222958 Eh
Sum of electronic and thermal Free Energies -1281.282922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1799 3.6697 -0.0001 3.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1106 -123.5098 -139.6362 12.0313 -0.0010 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License