GENERAL INFO

Title: 000151055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 S 2
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: -1438.08250317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2189 1.4400 -3.3096 4.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5554 -114.7052 -96.0262 -0.0588 21.7040 -5.1620

JOB |

Energies

Energy Value Units
SCF Done: -1438.08245481 Eh
Zero-point correction 0.173461 Eh
Thermal correction to Energy 0.187732 Eh
Thermal correction to Enthalpy 0.188676 Eh
Thermal correction to Gibbs Free Energy 0.129337 Eh
Sum of electronic and zero-point Energies -1437.908993 Eh
Sum of electronic and thermal Energies -1437.894723 Eh
Sum of electronic and thermal Enthalpies -1437.893779 Eh
Sum of electronic and thermal Free Energies -1437.953117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4289 -3.6331 -2.0716 4.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4395 -105.7611 -115.0622 24.5096 1.8956 1.5936

Report data Creative Commons License
This HTML file Creative Commons License