GENERAL INFO

Title: 000035592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 3 S 3
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: -2166.09472612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2801 3.5785 0.0470 4.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9780 -186.3298 -164.1240 -1.3174 2.3362 -8.6186

JOB |

Energies

Energy Value Units
SCF Done: -2166.09472261 Eh
Zero-point correction 0.301889 Eh
Thermal correction to Energy 0.326025 Eh
Thermal correction to Enthalpy 0.326969 Eh
Thermal correction to Gibbs Free Energy 0.240726 Eh
Sum of electronic and zero-point Energies -2165.792834 Eh
Sum of electronic and thermal Energies -2165.768697 Eh
Sum of electronic and thermal Enthalpies -2165.767753 Eh
Sum of electronic and thermal Free Energies -2165.853997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5306 3.4007 0.2076 4.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7386 -185.1725 -164.5875 -3.7325 2.5837 -8.6906

Report data Creative Commons License
This HTML file Creative Commons License