GENERAL INFO

Title: 000234401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N8O2S
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: -1605.31538983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6631 6.0340 -5.0953 10.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5971 -141.7868 -147.2948 -42.2418 21.9366 -2.6986

JOB |

Energies

Energy Value Units
SCF Done: -1605.31538479 Eh
Zero-point correction 0.341720 Eh
Thermal correction to Energy 0.367240 Eh
Thermal correction to Enthalpy 0.368184 Eh
Thermal correction to Gibbs Free Energy 0.282454 Eh
Sum of electronic and zero-point Energies -1604.973665 Eh
Sum of electronic and thermal Energies -1604.948145 Eh
Sum of electronic and thermal Enthalpies -1604.947201 Eh
Sum of electronic and thermal Free Energies -1605.032931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3937 8.0913 0.6328 10.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4890 -143.9690 -147.2297 45.7914 -7.8045 -3.2556

Report data Creative Commons License
This HTML file Creative Commons License