GENERAL INFO

Title: 000243070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147995
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: -925.024119217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7928 -0.1242 0.0117 0.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7016 -45.9772 -80.5429 1.0374 -0.2811 0.9287

JOB |

Energies

Energy Value Units
SCF Done: -925.024159326 Eh
Zero-point correction 0.146706 Eh
Thermal correction to Energy 0.158713 Eh
Thermal correction to Enthalpy 0.159657 Eh
Thermal correction to Gibbs Free Energy 0.108307 Eh
Sum of electronic and zero-point Energies -924.877453 Eh
Sum of electronic and thermal Energies -924.865446 Eh
Sum of electronic and thermal Enthalpies -924.864502 Eh
Sum of electronic and thermal Free Energies -924.915853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7455 0.2970 -0.0101 0.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2655 -48.6997 -80.5606 11.2694 -0.0325 0.0012

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