GENERAL INFO

Title: 000189690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 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: -853.398349076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6046 4.2284 -0.0037 5.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2677 -71.5021 -81.6953 8.4553 -0.0175 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -853.398336860 Eh
Zero-point correction 0.128329 Eh
Thermal correction to Energy 0.137139 Eh
Thermal correction to Enthalpy 0.138083 Eh
Thermal correction to Gibbs Free Energy 0.094255 Eh
Sum of electronic and zero-point Energies -853.270007 Eh
Sum of electronic and thermal Energies -853.261198 Eh
Sum of electronic and thermal Enthalpies -853.260254 Eh
Sum of electronic and thermal Free Energies -853.304082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4033 4.3917 0.0037 5.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3749 -70.2129 -81.6953 -7.9760 -0.0160 0.0057

Report data Creative Commons License
This HTML file Creative Commons License