GENERAL INFO

Title: 000097262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 1 N 1 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: -1244.87156878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7717 2.9619 0.8523 4.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9693 -118.4721 -125.8208 8.0432 1.9786 4.8556

JOB |

Energies

Energy Value Units
SCF Done: -1244.87156191 Eh
Zero-point correction 0.258066 Eh
Thermal correction to Energy 0.276575 Eh
Thermal correction to Enthalpy 0.277519 Eh
Thermal correction to Gibbs Free Energy 0.210019 Eh
Sum of electronic and zero-point Energies -1244.613496 Eh
Sum of electronic and thermal Energies -1244.594987 Eh
Sum of electronic and thermal Enthalpies -1244.594042 Eh
Sum of electronic and thermal Free Energies -1244.661543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0274 2.6747 0.9308 4.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7413 -121.2555 -125.4568 7.2415 2.5567 4.6788

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