GENERAL INFO

Title: 000100517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 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: -908.679179013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 -1.9430 3.6157 4.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0588 -80.4301 -86.1847 -2.5775 -0.2752 1.7187

JOB |

Energies

Energy Value Units
SCF Done: -908.679150283 Eh
Zero-point correction 0.142677 Eh
Thermal correction to Energy 0.153355 Eh
Thermal correction to Enthalpy 0.154299 Eh
Thermal correction to Gibbs Free Energy 0.103584 Eh
Sum of electronic and zero-point Energies -908.536473 Eh
Sum of electronic and thermal Energies -908.525795 Eh
Sum of electronic and thermal Enthalpies -908.524851 Eh
Sum of electronic and thermal Free Energies -908.575566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5978 3.4358 2.2075 4.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6884 -81.6249 -82.2821 -3.8666 2.3377 -2.5310

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