GENERAL INFO

Title: 000167502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 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: -927.144883626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2721 -4.6122 -0.0747 5.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7220 -73.0656 -84.8205 1.5783 0.4268 1.2654

JOB |

Energies

Energy Value Units
SCF Done: -927.144887680 Eh
Zero-point correction 0.174142 Eh
Thermal correction to Energy 0.186548 Eh
Thermal correction to Enthalpy 0.187492 Eh
Thermal correction to Gibbs Free Energy 0.134057 Eh
Sum of electronic and zero-point Energies -926.970746 Eh
Sum of electronic and thermal Energies -926.958340 Eh
Sum of electronic and thermal Enthalpies -926.957396 Eh
Sum of electronic and thermal Free Energies -927.010831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8499 -4.7982 0.0003 5.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6822 -72.3290 -84.8692 2.1944 -0.0158 0.0027

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