GENERAL INFO

Title: 000250910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O2S
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: -1231.82927645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -7.7849 -0.0023 7.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2298 -139.1424 -105.5329 -0.0448 4.9449 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -1231.82926350 Eh
Zero-point correction 0.250538 Eh
Thermal correction to Energy 0.269605 Eh
Thermal correction to Enthalpy 0.270549 Eh
Thermal correction to Gibbs Free Energy 0.201956 Eh
Sum of electronic and zero-point Energies -1231.578726 Eh
Sum of electronic and thermal Energies -1231.559658 Eh
Sum of electronic and thermal Enthalpies -1231.558714 Eh
Sum of electronic and thermal Free Energies -1231.627307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.7849 -0.0001 7.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4277 -139.4661 -105.3361 -0.0004 5.2938 -0.0015

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