GENERAL INFO

Title: 000278091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4S
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: -925.903992036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4153 2.1274 -0.2380 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5835 -80.7494 -85.7505 -0.7950 -0.5485 -0.2299

JOB |

Energies

Energy Value Units
SCF Done: -925.903996643 Eh
Zero-point correction 0.154355 Eh
Thermal correction to Energy 0.165993 Eh
Thermal correction to Enthalpy 0.166937 Eh
Thermal correction to Gibbs Free Energy 0.115853 Eh
Sum of electronic and zero-point Energies -925.749642 Eh
Sum of electronic and thermal Energies -925.738003 Eh
Sum of electronic and thermal Enthalpies -925.737059 Eh
Sum of electronic and thermal Free Energies -925.788144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2773 2.2256 0.0124 2.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5398 -80.1995 -85.7724 0.4945 0.0505 -0.1175

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