GENERAL INFO

Title: 000231334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3S
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: -873.075560895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6350 0.5937 0.0241 0.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2283 -73.4302 -80.0922 -6.0026 -0.7932 0.2500

JOB |

Energies

Energy Value Units
SCF Done: -873.075581569 Eh
Zero-point correction 0.182597 Eh
Thermal correction to Energy 0.193758 Eh
Thermal correction to Enthalpy 0.194702 Eh
Thermal correction to Gibbs Free Energy 0.145131 Eh
Sum of electronic and zero-point Energies -872.892985 Eh
Sum of electronic and thermal Energies -872.881823 Eh
Sum of electronic and thermal Enthalpies -872.880879 Eh
Sum of electronic and thermal Free Energies -872.930451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 0.7151 -0.0060 0.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2922 -70.3037 -80.1338 -7.0964 -0.0073 -0.0844

Report data Creative Commons License
This HTML file Creative Commons License