GENERAL INFO

Title: 000060741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 F 2 N 3 O 3 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: -1490.49790065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1893 5.5501 3.2397 8.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0477 -131.8233 -138.9599 -19.6822 -3.9243 8.1584

JOB |

Energies

Energy Value Units
SCF Done: -1490.49787130 Eh
Zero-point correction 0.269484 Eh
Thermal correction to Energy 0.291347 Eh
Thermal correction to Enthalpy 0.292291 Eh
Thermal correction to Gibbs Free Energy 0.217828 Eh
Sum of electronic and zero-point Energies -1490.228388 Eh
Sum of electronic and thermal Energies -1490.206524 Eh
Sum of electronic and thermal Enthalpies -1490.205580 Eh
Sum of electronic and thermal Free Energies -1490.280043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6337 -4.0008 2.8654 8.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4560 -142.0000 -139.8021 -17.3776 4.1408 -5.9739

Report data Creative Commons License
This HTML file Creative Commons License