GENERAL INFO

Title: 000225432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134636
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: -925.013062592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6648 -6.9849 1.1955 7.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2238 -73.8776 -78.2606 4.7302 -6.5442 2.1557

JOB |

Energies

Energy Value Units
SCF Done: -925.013056847 Eh
Zero-point correction 0.146461 Eh
Thermal correction to Energy 0.158559 Eh
Thermal correction to Enthalpy 0.159503 Eh
Thermal correction to Gibbs Free Energy 0.107817 Eh
Sum of electronic and zero-point Energies -924.866596 Eh
Sum of electronic and thermal Energies -924.854498 Eh
Sum of electronic and thermal Enthalpies -924.853554 Eh
Sum of electronic and thermal Free Energies -924.905240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9543 6.9214 1.3585 7.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2411 -74.7514 -78.0204 6.5859 7.0886 -1.4257

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