GENERAL INFO

Title: 000293467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4OS
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: -924.932033914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5125 -2.1850 -2.0431 4.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1639 -80.4893 -80.1118 -5.6979 -4.5318 -3.1943

JOB |

Energies

Energy Value Units
SCF Done: -924.932020276 Eh
Zero-point correction 0.145507 Eh
Thermal correction to Energy 0.157057 Eh
Thermal correction to Enthalpy 0.158002 Eh
Thermal correction to Gibbs Free Energy 0.106657 Eh
Sum of electronic and zero-point Energies -924.786513 Eh
Sum of electronic and thermal Energies -924.774963 Eh
Sum of electronic and thermal Enthalpies -924.774019 Eh
Sum of electronic and thermal Free Energies -924.825364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6534 -2.8177 0.0089 4.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0464 -81.7792 -77.1142 -7.4018 0.0193 -0.0137

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