GENERAL INFO

Title: 000243826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O2S
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: -1078.61496038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0927 4.6888 -1.8468 5.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4211 -90.9156 -98.9809 9.2514 7.6396 0.3499

JOB |

Energies

Energy Value Units
SCF Done: -1078.61496848 Eh
Zero-point correction 0.204386 Eh
Thermal correction to Energy 0.220630 Eh
Thermal correction to Enthalpy 0.221574 Eh
Thermal correction to Gibbs Free Energy 0.160106 Eh
Sum of electronic and zero-point Energies -1078.410583 Eh
Sum of electronic and thermal Energies -1078.394339 Eh
Sum of electronic and thermal Enthalpies -1078.393395 Eh
Sum of electronic and thermal Free Energies -1078.454863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 4.5923 1.7482 5.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3840 -93.9371 -98.2270 -10.3723 7.4325 0.1451

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