GENERAL INFO

Title: 000284811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4S2
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: -1791.26591465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.4820 -0.0001 1.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6475 -167.8298 -167.7518 -0.0045 -21.0756 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1791.26595230 Eh
Zero-point correction 0.421798 Eh
Thermal correction to Energy 0.449606 Eh
Thermal correction to Enthalpy 0.450550 Eh
Thermal correction to Gibbs Free Energy 0.357494 Eh
Sum of electronic and zero-point Energies -1790.844155 Eh
Sum of electronic and thermal Energies -1790.816347 Eh
Sum of electronic and thermal Enthalpies -1790.815402 Eh
Sum of electronic and thermal Free Energies -1790.908458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -1.4823 -0.0011 1.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0518 -169.3921 -174.3463 -0.0192 13.2582 0.0018

Report data Creative Commons License
This HTML file Creative Commons License