GENERAL INFO

Title: 000178674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104470
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: -2355.38398523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2361 -3.6636 -0.8876 4.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2815 -165.9590 -158.7586 20.8093 6.3099 1.0336

JOB |

Energies

Energy Value Units
SCF Done: -2355.38394822 Eh
Zero-point correction 0.242949 Eh
Thermal correction to Energy 0.264443 Eh
Thermal correction to Enthalpy 0.265387 Eh
Thermal correction to Gibbs Free Energy 0.188545 Eh
Sum of electronic and zero-point Energies -2355.140999 Eh
Sum of electronic and thermal Energies -2355.119505 Eh
Sum of electronic and thermal Enthalpies -2355.118561 Eh
Sum of electronic and thermal Free Energies -2355.195403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5756 3.5415 0.1737 4.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5664 -157.5850 -159.8849 20.1405 -0.0148 -2.6291

Report data Creative Commons License
This HTML file Creative Commons License