GENERAL INFO

Title: 000148794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 N 3 O 2 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: -1674.91799236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3007 4.1816 -2.0655 6.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8021 -176.6266 -172.1937 -26.1917 23.5805 9.6049

JOB |

Energies

Energy Value Units
SCF Done: -1674.91792102 Eh
Zero-point correction 0.375554 Eh
Thermal correction to Energy 0.400902 Eh
Thermal correction to Enthalpy 0.401847 Eh
Thermal correction to Gibbs Free Energy 0.318001 Eh
Sum of electronic and zero-point Energies -1674.542367 Eh
Sum of electronic and thermal Energies -1674.517019 Eh
Sum of electronic and thermal Enthalpies -1674.516074 Eh
Sum of electronic and thermal Free Energies -1674.599920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6615 3.2684 2.8002 6.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9632 -168.9778 -176.2259 12.9758 28.6705 -6.4556

Report data Creative Commons License
This HTML file Creative Commons License