GENERAL INFO

Title: 000056051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 6 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: -1036.54048454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1482 0.4868 0.2552 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4519 -89.1672 -100.0916 30.9197 8.7057 2.9164

JOB |

Energies

Energy Value Units
SCF Done: -1036.54047009 Eh
Zero-point correction 0.186478 Eh
Thermal correction to Energy 0.200967 Eh
Thermal correction to Enthalpy 0.201911 Eh
Thermal correction to Gibbs Free Energy 0.143334 Eh
Sum of electronic and zero-point Energies -1036.353992 Eh
Sum of electronic and thermal Energies -1036.339503 Eh
Sum of electronic and thermal Enthalpies -1036.338559 Eh
Sum of electronic and thermal Free Energies -1036.397136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1302 -0.5951 0.1582 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9365 -86.5399 -100.8676 33.1371 0.3743 -0.0841

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