GENERAL INFO

Title: 000178675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 S 4
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: -2355.38400216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3083 -3.4049 -0.7463 4.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9734 -163.9157 -162.0815 21.2213 8.0275 -0.4938

JOB |

Energies

Energy Value Units
SCF Done: -2355.38399433 Eh
Zero-point correction 0.242737 Eh
Thermal correction to Energy 0.262564 Eh
Thermal correction to Enthalpy 0.263508 Eh
Thermal correction to Gibbs Free Energy 0.192063 Eh
Sum of electronic and zero-point Energies -2355.141258 Eh
Sum of electronic and thermal Energies -2355.121431 Eh
Sum of electronic and thermal Enthalpies -2355.120486 Eh
Sum of electronic and thermal Free Energies -2355.191932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5376 3.2529 0.0407 4.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5291 -157.9748 -161.9909 21.0255 -2.6602 -0.1887

Report data Creative Commons License
This HTML file Creative Commons License