GENERAL INFO

Title: 000279027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O2S
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: -1341.22590178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7444 0.0778 -2.9853 6.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2700 -126.8498 -134.8102 0.9673 -21.9611 1.1262

JOB |

Energies

Energy Value Units
SCF Done: -1341.22589851 Eh
Zero-point correction 0.256308 Eh
Thermal correction to Energy 0.277698 Eh
Thermal correction to Enthalpy 0.278642 Eh
Thermal correction to Gibbs Free Energy 0.203999 Eh
Sum of electronic and zero-point Energies -1340.969590 Eh
Sum of electronic and thermal Energies -1340.948201 Eh
Sum of electronic and thermal Enthalpies -1340.947257 Eh
Sum of electronic and thermal Free Energies -1341.021899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7733 -0.0912 2.9285 6.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1040 -126.8508 -134.3527 -0.8442 20.9277 1.1599

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