GENERAL INFO

Title: 000225351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4S
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: -927.137713420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1171 3.2027 -0.8079 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4818 -85.6721 -84.7347 3.1747 -0.6292 -0.3244

JOB |

Energies

Energy Value Units
SCF Done: -927.137716560 Eh
Zero-point correction 0.175863 Eh
Thermal correction to Energy 0.188298 Eh
Thermal correction to Enthalpy 0.189242 Eh
Thermal correction to Gibbs Free Energy 0.135945 Eh
Sum of electronic and zero-point Energies -926.961853 Eh
Sum of electronic and thermal Energies -926.949418 Eh
Sum of electronic and thermal Enthalpies -926.948474 Eh
Sum of electronic and thermal Free Energies -927.001772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1004 -3.3186 -0.1761 5.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7417 -84.3054 -84.9121 -1.3779 0.7368 0.3587

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