GENERAL INFO

Title: 000035128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 5 S 1
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: -905.130578806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0870 2.4727 0.7220 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1234 -69.3289 -79.0735 5.1087 -2.5254 -0.3928

JOB |

Energies

Energy Value Units
SCF Done: -905.130551348 Eh
Zero-point correction 0.158131 Eh
Thermal correction to Energy 0.170398 Eh
Thermal correction to Enthalpy 0.171343 Eh
Thermal correction to Gibbs Free Energy 0.118462 Eh
Sum of electronic and zero-point Energies -904.972420 Eh
Sum of electronic and thermal Energies -904.960153 Eh
Sum of electronic and thermal Enthalpies -904.959209 Eh
Sum of electronic and thermal Free Energies -905.012089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1031 2.5570 0.1669 3.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0611 -68.9425 -79.0254 4.0403 -2.5147 -1.0541

Report data Creative Commons License
This HTML file Creative Commons License