GENERAL INFO

Title: 000271037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N8O2S
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: -1642.05807901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0464 3.8061 -2.9028 7.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0728 -150.3057 -181.1824 11.5191 -23.6918 16.6655

JOB |

Energies

Energy Value Units
SCF Done: -1642.05804205 Eh
Zero-point correction 0.319222 Eh
Thermal correction to Energy 0.345037 Eh
Thermal correction to Enthalpy 0.345982 Eh
Thermal correction to Gibbs Free Energy 0.258069 Eh
Sum of electronic and zero-point Energies -1641.738820 Eh
Sum of electronic and thermal Energies -1641.713005 Eh
Sum of electronic and thermal Enthalpies -1641.712060 Eh
Sum of electronic and thermal Free Energies -1641.799973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5074 2.9781 2.8747 7.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9738 -144.2000 -178.8262 -5.0629 -25.4144 -6.5311

Report data Creative Commons License
This HTML file Creative Commons License