GENERAL INFO

Title: 000162702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101234
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: -1281.47179757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5856 -2.1690 0.0000 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8559 -113.8810 -139.6619 2.7733 0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1281.47184462 Eh
Zero-point correction 0.229641 Eh
Thermal correction to Energy 0.245377 Eh
Thermal correction to Enthalpy 0.246321 Eh
Thermal correction to Gibbs Free Energy 0.186511 Eh
Sum of electronic and zero-point Energies -1281.242203 Eh
Sum of electronic and thermal Energies -1281.226468 Eh
Sum of electronic and thermal Enthalpies -1281.225523 Eh
Sum of electronic and thermal Free Energies -1281.285334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5174 2.1862 0.0000 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4318 -114.5402 -139.6627 2.7632 -0.0006 -0.0005

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